vernolate_CONF155_gas

Title:	vernolate_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365651
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF155_gas
S	-1.073857	-1.374722	-0.174985
O	-0.674775	0.629625	1.505959
N	1.042753	0.215410	0.094238
C	1.631506	-0.574481	-0.974607
C	1.800800	1.327671	0.657151
C	2.286437	-1.873696	-0.513634
C	1.358555	2.695172	0.147610
C	-0.190066	-0.012770	0.603391
C	3.406282	-1.673557	0.496029
C	1.463059	2.852858	-1.362021
C	-2.698001	-1.213898	0.613433
C	-3.718764	-0.475706	-0.242077
C	-3.364992	0.974069	-0.529889
H	2.374700	0.054875	-1.467274
H	0.875782	-0.786935	-1.734728
H	2.850088	1.162447	0.407221
H	1.729055	1.299078	1.744961
H	1.526185	-2.537071	-0.096229
H	2.674836	-2.378597	-1.402396
H	0.336008	2.886593	0.475679
H	1.982995	3.445856	0.640029
H	4.195924	-1.031099	0.100994
H	3.038390	-1.223494	1.418453
H	3.864607	-2.625688	0.762376
H	0.809735	2.153617	-1.885663
H	1.171777	3.856645	-1.670733
H	2.482822	2.686801	-1.715739
H	-2.550822	-0.723378	1.575636
H	-3.029363	-2.234418	0.808663
H	-3.863851	-1.015472	-1.181116
H	-4.676814	-0.520989	0.284792
H	-4.156577	1.456790	-1.103049
H	-3.220263	1.540243	0.389646
H	-2.446572	1.048949	-1.112862

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	C8	1.800519
S1	C11	1.812543
O2	C8	1.209232
N3	C8	1.353198
N3	C5	1.458983
N3	C4	1.453612
C4	H14	1.091397
C4	C6	1.526234
C4	H15	1.092721
C5	H16	1.091224
C5	H17	1.090548
C5	C7	1.524884
C6	H19	1.093470
C6	H18	1.091914
C6	C9	1.521029
C7	C10	1.521437
C7	H21	1.093585
C7	H20	1.090813
C9	H22	1.091943
C9	H24	1.089750
C9	H23	1.090306
C10	H26	1.089833
C10	H27	1.092066
C10	H25	1.090858
C11	H28	1.090003
C11	H29	1.090585
C11	C12	1.522755
C12	H31	1.094304
C12	H30	1.092791
C12	C13	1.519815
C13	H34	1.090394
C13	H32	1.090018
C13	H33	1.089516

Total SCF energy

	Value	Units
Total Energy	-921.97715183	Eh
Nuclear Repulsion	999.58680212	Eh
Electronic Energy	-1921.56395396	Eh
One Electron Energy	-3244.89191988	Eh
Two Electron Energy	1323.32796593	Eh
Potential Energy	-1840.76004786	Eh
Kinetic Energy	918.78289603	Eh
Virial Ratio	2.00347662
Dispersion correction	-0.015098506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.71189	-5.15423	0.55767
y	6.17060	-6.29475	-0.12415
z	-4.60733	4.03495	-0.57238
μ [Debye]			2.05560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97715183	Eh
Final Single Point Energy	-921.99225034
Nuclear Repulsion	999.58680212	Eh
Dispersion correction	-0.015098506	Eh

Report data

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