eptc_CONF3_gas

Title:	eptc_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368198
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
eptc_CONF3_gas
S	-1.375426	1.375727	-0.044295
O	-1.276858	-1.097185	0.878385
N	0.681280	-0.305341	0.064874
C	1.449234	0.747734	-0.568689
C	1.381179	-1.528802	0.420435
C	2.083688	1.720058	0.419098
C	1.344240	-2.581652	-0.679801
C	-0.634633	-0.210604	0.364898
C	2.898651	2.791859	-0.288592
C	2.119891	-3.831403	-0.289288
C	-3.094459	1.037303	0.417821
C	-3.860127	0.251567	-0.629116
H	0.821539	1.288154	-1.281399
H	2.227277	0.270883	-1.171323
H	0.951569	-1.934326	1.336421
H	2.416908	-1.263936	0.651349
H	1.298015	2.182708	1.019916
H	2.720885	1.165845	1.113922
H	0.303603	-2.836703	-0.888301
H	1.755284	-2.162290	-1.602673
H	3.704571	2.356578	-0.882138
H	2.276458	3.383458	-0.961587
H	3.352321	3.478455	0.425144
H	1.704168	-4.290367	0.608789
H	2.091507	-4.578599	-1.081561
H	3.168902	-3.606685	-0.088487
H	-3.098142	0.529456	1.380669
H	-3.533248	2.025214	0.564839
H	-3.428739	-0.737451	-0.766453
H	-4.897843	0.122816	-0.316628
H	-3.859246	0.765596	-1.589509

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.811948
S1	C8	1.797960
O2	C8	1.209193
N3	C8	1.353003
N3	C5	1.453664
N3	C4	1.449180
C4	H14	1.093575
C4	C6	1.524359
C4	H13	1.092708
C5	C7	1.523278
C5	H16	1.093714
C5	H15	1.089975
C6	C9	1.521101
C6	H18	1.093596
C6	H17	1.091929
C7	H20	1.093853
C7	C10	1.521845
C7	H19	1.091535
C9	H23	1.089334
C9	H22	1.090888
C9	H21	1.091455
C10	H26	1.091441
C10	H25	1.089405
C10	H24	1.090878
C11	C12	1.516478
C11	H27	1.088576
C11	H28	1.090925
C12	H31	1.089303
C12	H29	1.087710
C12	H30	1.091366

Total SCF energy

	Value	Units
Total Energy	-882.66305827	Eh
Nuclear Repulsion	861.32363133	Eh
Electronic Energy	-1743.98668960	Eh
One Electron Energy	-2916.41330884	Eh
Two Electron Energy	1172.42661925	Eh
Potential Energy	-1762.33782780	Eh
Kinetic Energy	879.67476953	Eh
Virial Ratio	2.00339704
Dispersion correction	-0.011608364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.44338	-8.73486	0.70852
y	-3.58035	3.89822	0.31788
z	-3.29401	2.95078	-0.34323
μ [Debye]			2.15806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.66305827	Eh
Final Single Point Energy	-882.67466663
Nuclear Repulsion	861.32363133	Eh
Dispersion correction	-0.011608364	Eh

Report data

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