prosulfocarb_CONF38_gas

Title:	prosulfocarb_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366071
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_CONF38_gas
S	-0.269924	-1.594532	0.763624
O	-0.279591	-0.546959	-1.646736
N	-1.890419	0.265828	-0.276086
C	-2.347930	1.214339	-1.281713
C	-2.575182	0.294879	1.001419
C	-1.802835	2.625432	-1.072815
C	-3.910168	-0.445053	1.004110
C	-0.835669	-0.527450	-0.573994
C	-0.284139	2.722112	-1.100747
C	-3.800690	-1.930495	0.699349
C	1.385857	-1.972114	0.117147
C	2.314052	-0.795986	0.178345
C	2.765242	-0.184288	-0.984880
C	2.731607	-0.292670	1.408041
C	3.620804	0.906686	-0.920929
C	3.584787	0.795491	1.473979
C	4.032628	1.399928	0.306650
H	-3.440382	1.235850	-1.258255
H	-2.061862	0.844209	-2.264361
H	-2.740170	1.340953	1.273206
H	-1.921488	-0.107525	1.776567
H	-2.230176	3.256128	-1.857357
H	-2.179618	3.034154	-0.130180
H	-4.360721	-0.300923	1.989816
H	-4.594576	0.027953	0.294238
H	0.034419	3.760253	-1.003939
H	0.176606	2.165807	-0.284184
H	0.126805	2.329722	-2.030234
H	-3.163451	-2.442978	1.420517
H	-4.781993	-2.403957	0.729821
H	-3.383576	-2.110204	-0.291476
H	1.737593	-2.783709	0.757153
H	1.292431	-2.365599	-0.893267
H	2.434687	-0.555440	-1.945470
H	2.375781	-0.752392	2.322752
H	3.961347	1.373935	-1.835662
H	3.900757	1.174327	2.437250
H	4.697699	2.252073	0.356053

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	1.817171
S1	C8	1.802208
O2	C8	1.208461
N3	C5	1.449746
N3	C4	1.456116
N3	C8	1.352973
C4	H18	1.092916
C4	H19	1.088314
C4	C6	1.527072
C5	H20	1.093325
C5	H21	1.090917
C5	C7	1.526334
C6	C9	1.522027
C6	H23	1.094340
C6	H22	1.093574
C7	H24	1.093338
C7	H25	1.093649
C7	C10	1.520330
C9	H27	1.090200
C9	H26	1.090224
C9	H28	1.089399
C10	H30	1.089977
C10	H31	1.089960
C10	H29	1.090319
C11	C12	1.499523
C11	H33	1.088345
C11	H32	1.091793
C12	C14	1.392778
C12	C13	1.389546
C13	H34	1.081551
C13	C15	1.387912
C14	C16	1.384326
C14	H35	1.083814
C15	H36	1.082140
C15	C17	1.385582
C16	C17	1.388727
C16	H37	1.082241
C17	H38	1.082086

Total SCF energy

	Value	Units
Total Energy	-1074.40168098	Eh
Nuclear Repulsion	1388.01959320	Eh
Electronic Energy	-2462.42127419	Eh
One Electron Energy	-4224.31980187	Eh
Two Electron Energy	1761.89852768	Eh
Potential Energy	-2144.99305452	Eh
Kinetic Energy	1070.59137354	Eh
Virial Ratio	2.00355907
Dispersion correction	-0.018867088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.62618	12.97144	-0.65474
y	8.56179	-8.09674	0.46505
z	-0.21343	0.74966	0.53623
μ [Debye]			2.45450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40168098	Eh
Final Single Point Energy	-1074.42054807
Nuclear Repulsion	1388.0195932	Eh
Dispersion correction	-0.018867088	Eh

Report data

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