meptyl-dinocap_CONF1282_gas

Title:	meptyl-dinocap_CONF1282_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422205
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
meptyl-dinocap_CONF1282_gas
O	-1.351855	0.983383	0.800317
O	0.436331	3.046975	-1.993324
O	-0.456342	3.327328	-0.066619
O	3.828632	-1.965072	-0.939576
O	4.139002	-0.085608	-1.918154
O	-0.464780	1.696227	2.736195
N	0.152655	2.681111	-0.880597
N	3.508406	-0.836579	-1.218558
C	-0.459577	-1.636068	1.642185
C	-0.753561	-3.009390	1.021702
C	-1.795365	-3.035765	-0.096659
C	-1.427008	-2.373912	-1.423839
C	0.315814	-0.720236	0.722265
C	-0.238131	-3.007482	-2.137098
C	0.300561	-1.787849	2.963203
C	0.212506	-2.245678	-3.380138
C	-0.134400	0.553633	0.378520
C	1.532413	-1.141716	0.204526
C	0.611292	1.349016	-0.492184
C	2.250272	-0.340822	-0.662953
C	1.798504	0.907073	-1.039932
C	-0.839014	-2.165168	-4.478499
C	-1.407491	1.630903	2.005984
C	-2.756753	2.155864	2.232130
C	-3.051546	2.795502	3.362602
C	-4.378664	3.379290	3.684617
H	-1.424852	-1.176965	1.865392
H	-1.124559	-3.645546	1.830278
H	0.176300	-3.485057	0.695508
H	-2.716873	-2.580831	0.279984
H	-2.043917	-4.083230	-0.293530
H	-1.242761	-1.305722	-1.282972
H	-2.305501	-2.428140	-2.072476
H	0.615103	-3.083028	-1.457236
H	-0.488903	-4.038635	-2.409686
H	-0.288954	-2.366975	3.674706
H	1.247979	-2.311308	2.821348
H	0.515502	-0.818682	3.410415
H	0.513155	-1.233070	-3.090946
H	1.111473	-2.722716	-3.778372
H	1.919153	-2.114998	0.472726
H	2.353402	1.522122	-1.733049
H	-1.714323	-1.594976	-4.166817
H	-0.440341	-1.679912	-5.369314
H	-1.180707	-3.159708	-4.771440
H	-3.493159	2.020238	1.449715
H	-2.271363	2.911933	4.108389
H	-4.772795	2.949798	4.607732
H	-4.289775	4.453513	3.857874
H	-5.106913	3.219280	2.891627

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C23	1.369675
O1	C17	1.358232
O2	N7	1.205193
O3	N7	1.204589
O4	N8	1.205766
O5	N8	1.204593
O6	C23	1.194228
N7	C19	1.461400
N8	C20	1.461976
C9	C10	1.535395
C9	H27	1.091949
C9	C15	1.531645
C9	C13	1.512029
C10	H28	1.093677
C10	C11	1.528654
C10	H29	1.094213
C11	H31	1.094404
C11	H30	1.094533
C11	C12	1.528117
C12	H32	1.093078
C12	H33	1.093353
C12	C14	1.524329
C13	C18	1.387736
C13	C17	1.394129
C14	C16	1.525964
C14	H34	1.093585
C14	H35	1.095658
C15	H37	1.091665
C15	H36	1.090482
C15	H38	1.088799
C16	H39	1.095170
C16	H40	1.092839
C16	C22	1.522686
C17	C19	1.395284
C18	C20	1.381764
C18	H41	1.081100
C19	C21	1.380150
C20	C21	1.379656
C21	H42	1.080096
C22	H45	1.091640
C22	H43	1.090152
C22	H44	1.089938
C23	C24	1.465344
C24	H46	1.082987
C24	C25	1.331918
C25	H47	1.085560
C25	C26	1.485175
C26	H50	1.088477
C26	H49	1.091730
C26	H48	1.091762

Total SCF energy

	Value	Units
Total Energy	-1261.15489747	Eh
Nuclear Repulsion	2516.66981333	Eh
Electronic Energy	-3777.82471081	Eh
One Electron Energy	-6720.51015112	Eh
Two Electron Energy	2942.68544031	Eh
Potential Energy	-2517.19783673	Eh
Kinetic Energy	1256.04293925	Eh
Virial Ratio	2.00406989
Dispersion correction	-0.028292814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.70428	22.57823	-2.12605
y	-25.38868	24.67804	-0.71064
z	1.15331	0.14472	1.29804
μ [Debye]			6.58419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15489747	Eh
Final Single Point Energy	-1261.18319029
Nuclear Repulsion	2516.66981333	Eh
Dispersion correction	-0.028292814	Eh

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