prosulfocarb_CONF225_gas

Title:	prosulfocarb_CONF225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366084
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
prosulfocarb_CONF225_gas
S	-0.332756	-1.574740	1.387924
O	-0.285349	1.020557	1.796940
N	-2.067856	0.310102	0.596080
C	-2.602639	1.664368	0.515660
C	-2.854247	-0.764406	0.017427
C	-2.173417	2.472940	-0.707493
C	-2.773322	-0.882531	-1.502348
C	-0.912952	0.128638	1.277297
C	-0.678762	2.728138	-0.833300
C	-1.369755	-1.111563	-2.040898
C	1.420434	-1.230070	1.722305
C	2.125486	-0.686564	0.515570
C	2.550124	0.635572	0.473459
C	2.343043	-1.497313	-0.596195
C	3.181295	1.137682	-0.656652
C	2.972059	-0.998561	-1.723810
C	3.393360	0.324386	-1.757795
H	-2.323178	2.200989	1.422260
H	-3.692242	1.580171	0.521589
H	-3.895530	-0.607272	0.313127
H	-2.566100	-1.714489	0.467588
H	-2.540842	1.994713	-1.618162
H	-2.698557	3.430863	-0.645363
H	-3.420653	-1.715122	-1.791765
H	-3.211545	0.004292	-1.965677
H	-0.281706	3.229409	0.048126
H	-0.110802	1.807503	-0.965269
H	-0.477678	3.358817	-1.699755
H	-1.382314	-1.182612	-3.128518
H	-0.692517	-0.300586	-1.773873
H	-0.936109	-2.031073	-1.649304
H	1.498197	-0.562617	2.578221
H	1.829970	-2.198064	2.016513
H	2.372899	1.280488	1.323200
H	2.004142	-2.526644	-0.581939
H	3.502511	2.170767	-0.675142
H	3.133346	-1.641965	-2.578875
H	3.883468	0.716607	-2.639209

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	1.817769
S1	C8	1.802876
O2	C8	1.208070
N3	C4	1.458251
N3	C8	1.353067
N3	C5	1.451832
C4	H18	1.089947
C4	H19	1.092867
C4	C6	1.527784
C5	C7	1.526505
C5	H20	1.093801
C5	H21	1.090106
C6	C9	1.521495
C6	H23	1.094189
C6	H22	1.092255
C7	H25	1.092322
C7	C10	1.520688
C7	H24	1.093621
C9	H28	1.090383
C9	H26	1.088962
C9	H27	1.089754
C10	H31	1.089446
C10	H30	1.089788
C10	H29	1.090011
C11	C12	1.499569
C11	H32	1.088179
C11	H33	1.091463
C12	C14	1.393078
C12	C13	1.389293
C13	H34	1.081381
C13	C15	1.388396
C14	C16	1.384171
C14	H35	1.083780
C15	C17	1.385257
C15	H36	1.082029
C16	C17	1.388826
C16	H37	1.082182
C17	H38	1.082097

Total SCF energy

	Value	Units
Total Energy	-1074.39924436	Eh
Nuclear Repulsion	1417.77857630	Eh
Electronic Energy	-2492.17782066	Eh
One Electron Energy	-4283.81795359	Eh
Two Electron Energy	1791.64013293	Eh
Potential Energy	-2144.99788654	Eh
Kinetic Energy	1070.59864218	Eh
Virial Ratio	2.00354998
Dispersion correction	-0.021082472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.48792	8.82087	-0.66705
y	6.85801	-7.05164	-0.19363
z	-12.60736	11.93693	-0.67042
μ [Debye]			2.45374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.39924436	Eh
Final Single Point Energy	-1074.42032683
Nuclear Repulsion	1417.7785763	Eh
Dispersion correction	-0.021082472	Eh

Report data

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