prosulfocarb_CONF155_gas

Title:	prosulfocarb_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366105
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_CONF155_gas
S	-0.138466	-1.270067	-1.386348
O	-0.340216	1.362369	-1.363491
N	-2.151644	0.282604	-0.562666
C	-2.821442	1.554624	-0.325398
C	-2.862570	-0.932231	-0.212214
C	-2.358622	2.298134	0.923359
C	-2.961685	-1.188316	1.288237
C	-0.907333	0.329082	-1.087472
C	-3.091469	3.622880	1.077495
C	-1.613466	-1.334612	1.976973
C	1.538224	-0.724273	-1.836474
C	2.440639	-0.582891	-0.648030
C	3.185274	-1.670419	-0.201479
C	2.542391	0.625454	0.036039
C	4.011953	-1.558867	0.905441
C	3.366921	0.737397	1.144978
C	4.103601	-0.352863	1.584251
H	-3.891651	1.344868	-0.252848
H	-2.687057	2.195528	-1.198965
H	-2.390556	-1.787435	-0.696376
H	-3.866577	-0.869533	-0.641707
H	-2.522362	1.678510	1.808320
H	-1.284652	2.476170	0.858711
H	-3.540669	-0.389610	1.760627
H	-3.550382	-2.099560	1.424698
H	-2.908241	4.278006	0.224569
H	-4.170734	3.480081	1.158211
H	-2.764843	4.152160	1.972043
H	-1.741874	-1.537949	3.039987
H	-1.031667	-2.150186	1.548108
H	-1.012534	-0.429719	1.886652
H	1.904875	-1.495523	-2.514879
H	1.451474	0.202089	-2.401756
H	3.118318	-2.616483	-0.726246
H	1.968880	1.478371	-0.301030
H	4.587165	-2.413782	1.236462
H	3.435776	1.683196	1.666636
H	4.748559	-0.262255	2.448374

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	1.819833
S1	C8	1.799378
O2	C8	1.210574
N3	C5	1.450537
N3	C4	1.457038
N3	C8	1.351255
C4	H18	1.092981
C4	C6	1.525255
C4	H19	1.091758
C5	C7	1.525371
C5	H20	1.090222
C5	H21	1.093812
C6	H22	1.092658
C6	C9	1.521767
C6	H23	1.090545
C7	H24	1.093758
C7	H25	1.093413
C7	C10	1.521004
C9	H28	1.089513
C9	H27	1.091659
C9	H26	1.090984
C10	H30	1.089760
C10	H29	1.089878
C10	H31	1.090004
C11	C12	1.498913
C11	H32	1.090639
C11	H33	1.088676
C12	C13	1.391620
C12	C14	1.392265
C13	C15	1.386043
C13	H34	1.083928
C14	C16	1.386408
C14	H35	1.081664
C15	C17	1.386949
C15	H36	1.082277
C16	C17	1.387200
C16	H37	1.082314
C17	H38	1.082076

Total SCF energy

	Value	Units
Total Energy	-1074.40336643	Eh
Nuclear Repulsion	1363.69393411	Eh
Electronic Energy	-2438.09730054	Eh
One Electron Energy	-4175.49653187	Eh
Two Electron Energy	1737.39923133	Eh
Potential Energy	-2144.98618760	Eh
Kinetic Energy	1070.58282117	Eh
Virial Ratio	2.00356866
Dispersion correction	-0.017685019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.05522	14.31366	-0.74156
y	6.39933	-6.78420	-0.38487
z	12.04055	-11.54266	0.49789
μ [Debye]			2.47212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40336643	Eh
Final Single Point Energy	-1074.42105145
Nuclear Repulsion	1363.69393411	Eh
Dispersion correction	-0.017685019	Eh

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