prosulfocarb_CONF176_gas

Title:	prosulfocarb_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366098
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_CONF176_gas
S	-0.038226	-1.153487	-0.683300
O	-0.093111	1.489467	-0.631898
N	-1.762069	0.480729	0.513623
C	-2.346071	1.771506	0.848416
C	-2.447259	-0.730258	0.923093
C	-3.211719	2.380317	-0.249124
C	-3.451716	-1.272330	-0.089150
C	-0.645581	0.482906	-0.249988
C	-3.766212	3.733876	0.170761
C	-4.078812	-2.571706	0.391782
C	1.514375	-0.699975	-1.515746
C	2.674716	-0.579322	-0.575160
C	3.400422	-1.709076	-0.209163
C	3.044527	0.654879	-0.049777
C	4.471841	-1.611768	0.663983
C	4.117074	0.753686	0.823821
C	4.833634	-0.377534	1.184098
H	-1.543754	2.465107	1.104951
H	-2.941333	1.632027	1.754040
H	-2.956099	-0.514144	1.865500
H	-1.709202	-1.500556	1.163125
H	-2.614589	2.489095	-1.156098
H	-4.034307	1.703229	-0.492253
H	-4.231608	-0.528370	-0.267954
H	-2.949720	-1.432593	-1.045783
H	-2.962946	4.440769	0.385360
H	-4.383539	4.169090	-0.614759
H	-4.384289	3.654721	1.067431
H	-4.610272	-2.435859	1.335468
H	-4.794318	-2.957044	-0.333682
H	-3.322518	-3.342678	0.547345
H	1.679940	-1.499911	-2.238554
H	1.341288	0.219642	-2.072332
H	3.123880	-2.677019	-0.611075
H	2.483537	1.538823	-0.321322
H	5.027346	-2.499840	0.935759
H	4.394538	1.720713	1.222709
H	5.671465	-0.298315	1.864353

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	1.819123
S1	C8	1.798450
O2	C8	1.210059
N3	C4	1.455764
N3	C5	1.450393
N3	C8	1.352646
C4	H19	1.092678
C4	C6	1.524661
C4	H18	1.091149
C5	H21	1.093482
C5	H20	1.092591
C5	C7	1.525586
C6	C9	1.521804
C6	H22	1.091329
C6	H23	1.092800
C7	C10	1.520830
C7	H25	1.092168
C7	H24	1.092556
C9	H26	1.091323
C9	H28	1.091926
C9	H27	1.089746
C10	H29	1.091534
C10	H31	1.091136
C10	H30	1.089372
C11	C12	1.498549
C11	H32	1.090762
C11	H33	1.088780
C12	C13	1.391742
C12	C14	1.391416
C13	C15	1.385565
C13	H34	1.083938
C14	C16	1.386829
C14	H35	1.081575
C15	C17	1.387353
C15	H36	1.082183
C16	H37	1.082238
C16	C17	1.386693
C17	H38	1.082120

Total SCF energy

	Value	Units
Total Energy	-1074.40405975	Eh
Nuclear Repulsion	1327.27713169	Eh
Electronic Energy	-2401.68119145	Eh
One Electron Energy	-4102.63940134	Eh
Two Electron Energy	1700.95820990	Eh
Potential Energy	-2144.98774690	Eh
Kinetic Energy	1070.58368714	Eh
Virial Ratio	2.00356850
Dispersion correction	-0.015910868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.10772	21.29298	-0.81474
y	4.08378	-4.45064	-0.36686
z	3.52819	-3.15542	0.37277
μ [Debye]			2.46087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40405975	Eh
Final Single Point Energy	-1074.41997062
Nuclear Repulsion	1327.27713169	Eh
Dispersion correction	-0.015910868	Eh

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