prosulfocarb_CONF289_gas

Title:	prosulfocarb_CONF289_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366077
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_CONF289_gas
S	0.189515	-0.288057	0.269844
O	-0.680600	2.028344	1.155360
N	-2.308304	0.491471	0.756205
C	-3.365098	1.379123	1.216301
C	-2.680904	-0.824227	0.271826
C	-4.206651	1.990969	0.101242
C	-2.784246	-0.953894	-1.245596
C	-1.025458	0.927669	0.793890
C	-3.401075	2.811430	-0.893953
C	-3.101862	-2.383810	-1.655311
C	1.703569	0.691933	0.516797
C	2.868457	-0.176780	0.146522
C	3.407646	-0.134911	-1.134137
C	3.413194	-1.058191	1.075116
C	4.477136	-0.947928	-1.478219
C	4.481119	-1.872842	0.734347
C	5.016586	-1.819182	-0.544145
H	-2.907056	2.171637	1.805005
H	-4.010040	0.810960	1.893248
H	-3.645138	-1.071293	0.722945
H	-1.980162	-1.571210	0.658400
H	-4.765433	1.209355	-0.421475
H	-4.961512	2.623356	0.576780
H	-3.556431	-0.278624	-1.620581
H	-1.845049	-0.638566	-1.703991
H	-2.839440	3.600837	-0.394427
H	-2.683163	2.194573	-1.434990
H	-4.053122	3.277602	-1.632717
H	-2.317878	-3.070821	-1.332860
H	-4.041931	-2.728045	-1.220150
H	-3.190649	-2.473956	-2.737301
H	1.654578	1.584968	-0.103931
H	1.754036	1.008853	1.557159
H	2.987958	0.542739	-1.867734
H	2.996100	-1.104571	2.073706
H	4.890048	-0.900643	-2.477236
H	4.897078	-2.550236	1.468249
H	5.851873	-2.453163	-0.810687

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	1.820364
S1	C8	1.796879
O2	C8	1.208749
N3	C5	1.450695
N3	C4	1.454795
N3	C8	1.355501
C4	H19	1.094083
C4	H18	1.088326
C4	C6	1.525098
C5	H21	1.094743
C5	C7	1.526454
C5	H20	1.092839
C6	H23	1.093556
C6	C9	1.520698
C6	H22	1.093797
C7	C10	1.520989
C7	H24	1.092187
C7	H25	1.091627
C9	H26	1.090011
C9	H27	1.090244
C9	H28	1.090071
C10	H29	1.091141
C10	H31	1.089363
C10	H30	1.091601
C11	H33	1.088732
C11	H32	1.088676
C11	C12	1.499577
C12	C13	1.390167
C12	C14	1.391370
C13	H34	1.083288
C13	C15	1.386794
C14	C16	1.385729
C14	H35	1.083190
C15	C17	1.386573
C15	H36	1.082020
C16	C17	1.387136
C16	H37	1.081895
C17	H38	1.081980

Total SCF energy

	Value	Units
Total Energy	-1074.40278287	Eh
Nuclear Repulsion	1323.86240293	Eh
Electronic Energy	-2398.26518580	Eh
One Electron Energy	-4095.66431631	Eh
Two Electron Energy	1697.39913051	Eh
Potential Energy	-2144.99223736	Eh
Kinetic Energy	1070.58945449	Eh
Virial Ratio	2.00356190
Dispersion correction	-0.016240689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.33806	19.73003	-0.60804
y	0.07150	-0.70794	-0.63644
z	-6.98727	6.71608	-0.27119
μ [Debye]			2.34109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40278287	Eh
Final Single Point Energy	-1074.41902356
Nuclear Repulsion	1323.86240293	Eh
Dispersion correction	-0.016240689	Eh

Report data

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