vernolate_CONF208_gas

Title:	vernolate_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365637
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_CONF208_gas
S	-1.027742	-0.727010	-0.512581
O	-0.497752	1.083846	1.319831
N	1.301315	0.421393	0.120629
C	1.923709	-0.438181	-0.868467
C	2.159248	1.349561	0.846996
C	2.707409	-1.603239	-0.270472
C	2.007397	2.804151	0.413761
C	-0.011950	0.398988	0.449862
C	1.866128	-2.571923	0.545019
C	2.269842	3.039541	-1.066028
C	-2.648099	-0.376770	0.222103
C	-3.685701	-1.272745	-0.440327
C	-5.072327	-1.050650	0.148463
H	2.592233	0.174986	-1.478054
H	1.165990	-0.814175	-1.557555
H	3.189728	1.026160	0.684509
H	1.969148	1.262786	1.917762
H	3.187563	-2.133160	-1.097600
H	3.523464	-1.215233	0.346311
H	1.008794	3.154654	0.676300
H	2.705917	3.397225	1.010732
H	1.398010	-2.079617	1.397424
H	1.069380	-3.012826	-0.053740
H	2.481231	-3.383400	0.933988
H	3.277479	2.731348	-1.353016
H	1.561549	2.493869	-1.690535
H	2.170235	4.095696	-1.316114
H	-2.890254	0.675692	0.075553
H	-2.600624	-0.561823	1.294903
H	-3.706814	-1.080223	-1.515776
H	-3.398469	-2.320114	-0.319350
H	-5.399978	-0.018427	0.018112
H	-5.808974	-1.693564	-0.332931
H	-5.090621	-1.270301	1.216675

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	1.796107
S1	C11	1.813280
O2	C8	1.209082
N3	C8	1.354091
N3	C4	1.450708
N3	C5	1.457791
C4	C6	1.526153
C4	H14	1.092929
C4	H15	1.091032
C5	H17	1.090966
C5	C7	1.525314
C5	H16	1.092190
C6	H19	1.094036
C6	H18	1.093391
C6	C9	1.520239
C7	C10	1.521204
C7	H21	1.093637
C7	H20	1.090407
C9	H22	1.089997
C9	H24	1.090020
C9	H23	1.089823
C10	H27	1.089921
C10	H25	1.092098
C10	H26	1.090617
C11	H28	1.089859
C11	H29	1.089678
C11	C12	1.522564
C12	H31	1.092758
C12	H30	1.092749
C12	C13	1.522738
C13	H34	1.090714
C13	H33	1.089829
C13	H32	1.090794

Total SCF energy

	Value	Units
Total Energy	-921.97673637	Eh
Nuclear Repulsion	975.78713235	Eh
Electronic Energy	-1897.76386872	Eh
One Electron Energy	-3197.25484688	Eh
Two Electron Energy	1299.49097816	Eh
Potential Energy	-1840.75472616	Eh
Kinetic Energy	918.77798978	Eh
Virial Ratio	2.00348152
Dispersion correction	-0.013950111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.48504	-1.93656	0.54848
y	-0.75802	0.43388	-0.32414
z	-1.52015	1.04966	-0.47049
μ [Debye]			2.01309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97673637	Eh
Final Single Point Energy	-921.99068648
Nuclear Repulsion	975.78713235	Eh
Dispersion correction	-0.013950111	Eh

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