prosulfocarb_CONF66_gas

Title:	prosulfocarb_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366059
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_CONF66_gas
S	-0.031306	-0.281029	-1.754847
O	-0.030755	1.773753	-0.102419
N	-1.904344	0.515002	-0.025778
C	-2.514235	1.428073	0.929619
C	-2.680733	-0.646516	-0.416115
C	-3.202971	2.615584	0.269232
C	-2.677407	-1.763213	0.624951
C	-0.670080	0.820148	-0.483406
C	-3.876717	3.514281	1.296147
C	-1.298227	-2.325014	0.934788
C	1.711915	0.234354	-1.737554
C	2.484676	-0.406306	-0.624154
C	2.803174	0.304842	0.527517
C	2.884415	-1.736485	-0.723754
C	3.506591	-0.303381	1.558089
C	3.586515	-2.344560	0.303421
C	3.898853	-1.628125	1.450925
H	-1.756141	1.778021	1.630907
H	-3.240274	0.857696	1.514485
H	-2.323407	-1.032307	-1.371252
H	-3.707688	-0.317503	-0.600448
H	-2.465075	3.185542	-0.298022
H	-3.943133	2.255222	-0.451185
H	-3.145337	-1.405479	1.546728
H	-3.329227	-2.558127	0.252577
H	-4.363898	4.364070	0.819181
H	-4.638593	2.975870	1.862760
H	-3.153661	3.910199	2.010819
H	-0.633381	-1.564555	1.344654
H	-1.367468	-3.128003	1.668783
H	-0.816624	-2.725727	0.043485
H	2.095529	-0.075253	-2.710912
H	1.751881	1.321098	-1.694577
H	2.490322	1.335835	0.621305
H	2.638784	-2.303827	-1.614224
H	3.748023	0.262977	2.448203
H	3.891992	-3.378473	0.208827
H	4.447263	-2.101197	2.255048

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	1.799218
S1	C11	1.817894
O2	C8	1.209649
N3	C5	1.450609
N3	C4	1.455489
N3	C8	1.351275
C4	H19	1.092946
C4	H18	1.090401
C4	C6	1.523368
C5	H20	1.090323
C5	H21	1.094013
C5	C7	1.526709
C6	H22	1.091384
C6	H23	1.093938
C6	C9	1.521888
C7	H25	1.093353
C7	H24	1.093894
C7	C10	1.521104
C9	H28	1.091017
C9	H27	1.091509
C9	H26	1.089488
C10	H31	1.089465
C10	H30	1.090107
C10	H29	1.090096
C11	H33	1.088328
C11	H32	1.091074
C11	C12	1.499088
C12	C14	1.392511
C12	C13	1.390510
C13	H34	1.081489
C13	C15	1.388096
C14	C16	1.384842
C14	H35	1.084043
C15	C17	1.385749
C15	H36	1.082291
C16	C17	1.388380
C16	H37	1.082239
C17	H38	1.082204

Total SCF energy

	Value	Units
Total Energy	-1074.40332914	Eh
Nuclear Repulsion	1361.10447958	Eh
Electronic Energy	-2435.50780872	Eh
One Electron Energy	-4170.39513462	Eh
Two Electron Energy	1734.88732590	Eh
Potential Energy	-2144.98900989	Eh
Kinetic Energy	1070.58568075	Eh
Virial Ratio	2.00356594
Dispersion correction	-0.017478950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.83657	16.03981	-0.79676
y	1.48193	-2.01003	-0.52809
z	9.08587	-8.92818	0.15769
μ [Debye]			2.46249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40332914	Eh
Final Single Point Energy	-1074.42080809
Nuclear Repulsion	1361.10447958	Eh
Dispersion correction	-0.017478950	Eh

Report data

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