prosulfocarb_CONF63_gas

Title:	prosulfocarb_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366060
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_CONF63_gas
S	-0.096221	-1.109351	1.218276
O	-0.159095	1.509743	0.897558
N	-1.993101	0.429371	0.144054
C	-2.630644	1.689415	-0.207225
C	-2.750529	-0.781781	-0.106724
C	-3.366745	2.334309	0.960506
C	-2.754042	-1.207729	-1.572360
C	-0.768746	0.480849	0.713643
C	-4.086586	3.606575	0.537181
C	-1.373613	-1.504238	-2.137729
C	1.588970	-0.597927	1.673982
C	2.537100	-0.630951	0.513610
C	3.185617	-1.814309	0.173024
C	2.776925	0.508340	-0.248693
C	4.055234	-1.862656	-0.904669
C	3.646165	0.461027	-1.328332
C	4.287744	-0.722794	-1.660484
H	-3.331019	1.489196	-1.021565
H	-1.882330	2.376153	-0.603218
H	-3.777351	-0.612982	0.230982
H	-2.371582	-1.594429	0.513781
H	-4.086006	1.623376	1.377332
H	-2.650360	2.556090	1.753175
H	-3.389625	-2.093612	-1.654571
H	-3.241856	-0.437099	-2.176466
H	-3.386436	4.347359	0.147702
H	-4.825186	3.409619	-0.242046
H	-4.610530	4.062207	1.376951
H	-0.876847	-2.303741	-1.588880
H	-1.443797	-1.808259	-3.182092
H	-0.722079	-0.631454	-2.095469
H	1.531963	0.388170	2.131273
H	1.892176	-1.306509	2.445770
H	3.008231	-2.709390	0.758188
H	2.275125	1.432943	0.002830
H	4.553578	-2.790667	-1.153355
H	3.823840	1.355349	-1.911523
H	4.967429	-0.757038	-2.501899

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	1.798800
S1	C11	1.819091
O2	C8	1.210009
N3	C5	1.450336
N3	C4	1.455187
N3	C8	1.351343
C4	H18	1.092594
C4	H19	1.090135
C4	C6	1.523591
C5	C7	1.526281
C5	H21	1.090424
C5	H20	1.094030
C6	C9	1.521853
C6	H23	1.091200
C6	H22	1.093849
C7	H25	1.093973
C7	H24	1.093395
C7	C10	1.520902
C9	H28	1.089647
C9	H26	1.091176
C9	H27	1.091566
C10	H29	1.089595
C10	H30	1.089976
C10	H31	1.089970
C11	C12	1.498834
C11	H32	1.088463
C11	H33	1.090724
C12	C14	1.391620
C12	C13	1.391729
C13	C15	1.385638
C13	H34	1.083998
C14	C16	1.386880
C14	H35	1.081646
C15	H36	1.082310
C15	C17	1.387300
C16	H37	1.082355
C16	C17	1.386860
C17	H38	1.082185

Total SCF energy

	Value	Units
Total Energy	-1074.40375453	Eh
Nuclear Repulsion	1350.54364248	Eh
Electronic Energy	-2424.94739701	Eh
One Electron Energy	-4149.23138452	Eh
Two Electron Energy	1724.28398752	Eh
Potential Energy	-2144.99059021	Eh
Kinetic Energy	1070.58683569	Eh
Virial Ratio	2.00356526
Dispersion correction	-0.016956559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.40459	16.59115	-0.81344
y	5.67023	-6.05564	-0.38541
z	-7.33425	6.96260	-0.37165
μ [Debye]			2.47530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40375453	Eh
Final Single Point Energy	-1074.42071108
Nuclear Repulsion	1350.54364248	Eh
Dispersion correction	-0.016956559	Eh

Report data

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