prosulfocarb_CONF154_gas

Title:	prosulfocarb_CONF154_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366106
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_CONF154_gas
S	-0.279141	-1.487113	-1.547225
O	-0.335602	1.141986	-1.666472
N	-2.042273	0.239819	-0.496847
C	-2.591170	1.567440	-0.252874
C	-2.709276	-0.893425	0.116019
C	-1.865961	2.374359	0.819878
C	-2.491968	-1.010351	1.622194
C	-0.905912	0.171653	-1.224233
C	-2.483915	3.755848	0.980248
C	-1.034275	-1.155853	2.032592
C	1.450398	-1.051209	-1.903046
C	2.204537	-0.698423	-0.656143
C	2.548194	-1.690099	0.259587
C	2.548874	0.619238	-0.377482
C	3.220927	-1.373992	1.427251
C	3.223174	0.938248	0.793550
C	3.559351	-0.054784	1.699205
H	-3.638491	1.434794	0.030303
H	-2.588928	2.128177	-1.189686
H	-2.388237	-1.815118	-0.368220
H	-3.778628	-0.806204	-0.095190
H	-1.898807	1.841210	1.772862
H	-0.813767	2.469475	0.550050
H	-2.939235	-0.149432	2.126995
H	-3.061601	-1.879318	1.963232
H	-1.971595	4.328808	1.752523
H	-2.421611	4.327472	0.053134
H	-3.537035	3.697282	1.261893
H	-0.575821	-2.034054	1.578857
H	-0.436351	-0.294197	1.734724
H	-0.946790	-1.254318	3.114631
H	1.862482	-1.943881	-2.376451
H	1.466977	-0.247116	-2.636112
H	2.275669	-2.719858	0.059131
H	2.278392	1.400315	-1.075053
H	3.480881	-2.156533	2.128095
H	3.482767	1.968904	0.997601
H	4.083460	0.194902	2.612437

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	1.818770
S1	C8	1.802407
O2	C8	1.209287
N3	C4	1.457185
N3	C8	1.350945
N3	C5	1.450772
C4	C6	1.525727
C4	H19	1.091809
C4	H18	1.093008
C5	C7	1.526256
C5	H20	1.089528
C5	H21	1.093495
C6	H23	1.090397
C6	H22	1.092477
C6	C9	1.521873
C7	C10	1.521337
C7	H24	1.093642
C7	H25	1.093569
C9	H26	1.089570
C9	H28	1.091703
C9	H27	1.090952
C10	H31	1.090026
C10	H30	1.090270
C10	H29	1.089630
C11	H32	1.091233
C11	C12	1.499317
C11	H33	1.088222
C12	C13	1.392869
C12	C14	1.390126
C13	H34	1.083908
C13	C15	1.384172
C14	C16	1.388439
C14	H35	1.081595
C15	H36	1.082187
C15	C17	1.388812
C16	C17	1.385402
C16	H37	1.082256
C17	H38	1.082140

Total SCF energy

	Value	Units
Total Energy	-1074.40192128	Eh
Nuclear Repulsion	1392.92332056	Eh
Electronic Energy	-2467.32524183	Eh
One Electron Energy	-4234.01862605	Eh
Two Electron Energy	1766.69338422	Eh
Potential Energy	-2144.98904093	Eh
Kinetic Energy	1070.58711966	Eh
Virial Ratio	2.00356328
Dispersion correction	-0.019322012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.40986	10.82720	-0.58266
y	7.98746	-8.27195	-0.28449
z	13.54098	-12.78540	0.75558
μ [Debye]			2.53076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40192128	Eh
Final Single Point Energy	-1074.42124329
Nuclear Repulsion	1392.92332056	Eh
Dispersion correction	-0.019322012	Eh

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