12_MeCN_hess

Title:	12_MeCN_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292197
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C22H21N3O4
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

50
12_MeCN_hess
C	-5.712368	-3.512649	-1.526327
O	-5.854484	-2.770596	-0.328837
C	-4.875784	-1.934983	0.033777
C	-3.706386	-1.730047	-0.698719
C	-2.744920	-0.852414	-0.226233
C	-2.926545	-0.157703	0.964726
C	-1.949071	0.828805	1.456446
N	-0.601988	0.626726	1.080616
C	-0.015892	-0.647163	1.225289
C	1.156989	-0.931873	0.377179
C	2.081024	-1.876516	0.811086
C	3.196028	-2.191309	0.053597
C	3.393257	-1.566736	-1.178840
O	4.440310	-1.793622	-1.979222
C	5.423964	-2.726190	-1.569890
C	2.452081	-0.638148	-1.637092
C	1.354358	-0.324209	-0.865724
O	-0.484261	-1.453003	1.994192
C	0.233614	1.765165	1.014896
N	-0.179441	2.743081	0.235032
C	0.608270	3.814046	0.157587
C	0.143834	4.944749	-0.698658
C	1.817701	3.854062	0.840993
C	2.161077	2.763159	1.626262
C	3.442705	2.696326	2.386809
N	1.339125	1.717743	1.727973
O	-2.260357	1.795466	2.109197
C	-4.113567	-0.349116	1.677068
C	-5.070367	-1.232202	1.228799
H	-6.603679	-4.128589	-1.612725
H	-4.834558	-4.162355	-1.498984
H	-5.646822	-2.862242	-2.401768
H	-3.529266	-2.238465	-1.636133
H	-1.856687	-0.701232	-0.826723
H	1.944129	-2.365601	1.766646
H	3.897992	-2.918418	0.437314
H	6.170979	-2.750285	-2.358864
H	5.007481	-3.728945	-1.447644
H	5.904912	-2.424550	-0.636417
H	2.592705	-0.169384	-2.602626
H	0.638063	0.388635	-1.254735
H	-0.073798	4.594583	-1.707843
H	0.886565	5.737171	-0.757544
H	-0.779098	5.366962	-0.298400
H	2.471607	4.711588	0.763610
H	4.003566	3.625761	2.318016
H	4.064721	1.889169	1.996414
H	3.253635	2.477046	3.437745
H	-4.282176	0.186557	2.602218
H	-5.979078	-1.388058	1.796262

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	O2	1.415917
C1	H32	1.092576
C1	H31	1.092436
C1	H30	1.086868
O2	C3	1.337008
C3	C29	1.399943
C3	C4	1.395006
C4	C5	1.384883
C4	H33	1.081021
C5	C6	1.390681
C5	H34	1.082775
C6	C7	1.473242
C6	C28	1.397530
C7	N8	1.413052
C7	O27	1.207235
N8	C19	1.413716
N8	C9	1.409692
C9	C10	1.475127
C9	O18	1.208288
C10	C17	1.397504
C10	C11	1.390851
C11	C12	1.384239
C11	H35	1.082146
C12	C13	1.395669
C12	H36	1.081055
C13	C16	1.399315
C13	O14	1.337314
O14	C15	1.415913
C15	H38	1.092666
C15	H39	1.092552
C15	H37	1.086781
C16	C17	1.377883
C16	H40	1.082484
C17	H41	1.082846
C19	N20	1.317240
C19	N26	1.316390
N20	C21	1.331710
C21	C22	1.492429
C21	C23	1.389737
C22	H44	1.090997
C22	H42	1.090153
C22	H43	1.087681
C23	C24	1.387308
C23	H45	1.081172
C24	C25	1.491800
C24	N26	1.333733
C25	H47	1.091245
C25	H48	1.090091
C25	H46	1.087726
C28	C29	1.377045
C28	H49	1.082256
C29	H50	1.082618

Solvation input


CPCM Dielectric	-0.03903344Eh
Parameters:
Epsilon	36.6000
Refrac	1.3440
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	-1313.39756999	Eh
Nuclear Repulsion	2691.07018924	Eh
Electronic Energy	-4004.46775923	Eh
One Electron Energy	-7141.16466462	Eh
Two Electron Energy	3136.69690539	Eh
Potential Energy	-2617.17095421	Eh
Kinetic Energy	1303.77338422	Eh
Virial Ratio	2.00738179
Dispersion correction	-0.037922851	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.55739	-8.93590	2.62149
y	-0.98286	0.59932	-0.38353
z	-10.35125	7.84380	-2.50745
μ [Debye]			9.27203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1313.39756999	Eh
Final Single Point Energy	-1313.34405396
CPCM Dielectric	-0.03903344	Eh
Nuclear Repulsion	2691.07018924	Eh
Zero point vibrational energy	0.40715909	Eh
Dispersion correction	-0.037922851	Eh


Total enthalpy	-1312.90952104	Eh
Final Gibbs free energy	-1312.99054432	Eh

Report data

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