TS-Int-1_T1_Opt

Title:	TS-Int-1_T1_Opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479909
Program:	Orca 6.0.1 - RELEASE
Author:	Hölter, Niklas
Formula:	C25H25NO4
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

55
TS-Int-1_T1_Opt
C	1.133789	4.638858	1.300680
C	0.255735	3.563424	0.732394
C	-0.944685	3.853458	0.093229
C	-1.696734	2.812455	-0.412560
C	-1.246876	1.503386	-0.296678
C	-2.085876	0.354896	-0.821440
C	-1.839166	0.035883	-2.335329
C	-1.076467	-1.248156	-2.476700
C	0.196991	-1.407078	-2.032507
C	1.222592	-0.314126	-1.898780
C	1.795634	-0.238858	-0.479597
C	2.796711	0.913576	-0.365086
O	3.486638	0.830647	0.768272
C	4.387652	1.905343	1.038093
O	2.958162	1.767002	-1.195350
C	2.566418	-1.514610	-0.123176
O	3.512885	-1.757658	-1.028406
C	4.339870	-2.899295	-0.785945
O	2.374555	-2.207678	0.839682
C	0.587755	-0.068550	0.495343
C	-0.386892	-1.166656	0.196588
C	-1.825067	-0.850429	0.046946
C	-2.836908	-1.554275	0.728571
C	-4.221975	-1.326077	0.488330
C	-5.194084	-2.036809	1.155074
C	-4.851265	-3.004843	2.098989
C	-3.504602	-3.251450	2.356720
C	-2.519771	-2.556116	1.689551
C	-0.026515	1.308314	0.346056
N	0.686866	2.311467	0.854127
H	0.639428	5.609650	1.287094
H	2.053777	4.711282	0.716075
H	1.412710	4.395549	2.326622
H	-1.285349	4.877889	0.009240
H	-2.647073	3.010775	-0.897681
H	-3.121551	0.672978	-0.721191
H	-1.326988	0.877346	-2.809572
H	-2.805956	-0.061953	-2.829362
H	-1.648394	-2.137496	-2.718150
H	0.601126	-2.416534	-2.043380
H	0.795649	0.659605	-2.137984
H	2.030164	-0.486200	-2.611488
H	4.853953	1.668236	1.990062
H	3.833117	2.840854	1.107628
H	5.138112	1.981863	0.252004
H	3.736917	-3.806643	-0.772327
H	4.858976	-2.793366	0.166002
H	5.049788	-2.927024	-1.607513
H	0.975473	-0.152449	1.514980
H	-0.095156	-2.165190	0.482072
H	-4.528145	-0.592423	-0.245705
H	-6.238056	-1.838433	0.941124
H	-5.621763	-3.558328	2.621199
H	-3.223766	-3.999497	3.089179
H	-1.482366	-2.766536	1.913982

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	3
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H31	1.089502
C1	H33	1.090666
C1	C2	1.500162
C1	H32	1.092422
C2	N30	1.329695
C2	C3	1.390561
C3	C4	1.380249
C3	H34	1.082850
C4	C5	1.389051
C4	H35	1.085273
C5	C29	1.392997
C5	C6	1.516023
C6	C7	1.566683
C6	H36	1.088048
C6	C22	1.508285
C7	H37	1.093294
C7	H38	1.090102
C7	C8	1.500151
C8	C9	1.358035
C8	H39	1.084585
C9	H40	1.087403
C9	C10	1.504754
C10	H41	1.089794
C10	H42	1.090750
C10	C11	1.532359
C11	C20	1.561565
C11	C16	1.532543
C11	C12	1.530808
C12	O15	1.201558
C12	O13	1.329427
O13	C14	1.428146
C14	H44	1.089736
C14	H43	1.086233
C14	H45	1.089487
C16	O19	1.201770
C16	O17	1.332034
O17	C18	1.430394
C18	H46	1.089504
C18	H48	1.086152
C18	H47	1.089447
C20	H49	1.094086
C20	C21	1.498342
C20	C29	1.515047
C21	C22	1.480115
C21	H50	1.078741
C22	C23	1.408486
C23	C24	1.424149
C23	C28	1.423989
C24	C25	1.376475
C24	H51	1.082033
C25	C26	1.394844
C25	H52	1.083977
C26	C27	1.393105
C26	H53	1.082920
C27	H54	1.083946
C27	C28	1.377859
C28	H55	1.082061
C29	N30	1.331677

Solvation input


CPCM Dielectric	-0.01338860306047Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM
Radii (Å):
C	2.0400
O	1.8240
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1323.36588535267424	Eh
Nuclear Repulsion	3050.76681118556417	Eh
Electronic Energy	-4374.11934407974331	Eh
One Electron Energy	-7868.77543453571343	Eh
Two Electron Energy	3494.65609045596966	Eh
Potential Energy	-2640.91756949580758	Eh
Kinetic Energy	1317.55168414313334	Eh
Virial Ratio	2.00441288283376

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.323485621	-0.328198166	-0.004712545
y	2.576922524	-2.282461364	0.294461160
z	-1.497969407	1.137615266	-0.360354141
μ [Debye]			1.182918735

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

All Homo/Lumo range:

Final results


Total Energy	-1323.36588535	Eh
Dispersion correction	-0.03426649	Eh
Final Single Point Energy	-1323.40326467	Eh
CPCM Dielectric	-0.0133886	Eh
Nuclear Repulsion	3050.76681119	Eh
Zero point vibrational energy	0.45020687	Eh
<S^2>	2.084	(expected value: 2)


Total enthalpy	-1322.92566963	Eh
Electronic entropy	0.00103729	Eh
Vibrational entropy	0.04174021	Eh
Rotational entropy	0.01705345	Eh
Translational entropy	0.02084687	Eh
Final entropy	0.08067781	Eh
Final Gibbs free energy	-1323.00634744	Eh

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