prosulfocarb_CONF209_gas

Title:	prosulfocarb_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366090
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_CONF209_gas
S	-0.172959	-1.607049	0.207319
O	-0.351504	0.637285	1.573932
N	-1.895082	0.424563	-0.061374
C	-2.454664	1.730777	0.270033
C	-2.508852	-0.315648	-1.148105
C	-1.624252	2.906873	-0.234528
C	-3.827049	-0.989015	-0.777214
C	-0.835268	0.003743	0.664571
C	-1.383815	2.896160	-1.736664
C	-3.710372	-2.028563	0.326022
C	1.377015	-1.556973	1.156191
C	2.445135	-0.736757	0.497677
C	3.087351	-1.210082	-0.643876
C	2.815116	0.501150	1.010764
C	4.082683	-0.467504	-1.256050
C	3.813640	1.246415	0.399035
C	4.449655	0.766003	-0.734618
H	-2.583511	1.807527	1.350509
H	-3.454359	1.770972	-0.168349
H	-1.804002	-1.058280	-1.525124
H	-2.676152	0.375841	-1.977327
H	-2.151053	3.822374	0.048457
H	-0.670834	2.926132	0.294303
H	-4.560053	-0.228677	-0.491920
H	-4.220770	-1.453569	-1.685264
H	-2.321313	2.889537	-2.296891
H	-0.825325	3.778865	-2.047489
H	-0.801898	2.026241	-2.042988
H	-3.352298	-1.589508	1.257043
H	-4.679401	-2.483227	0.531415
H	-3.019881	-2.827050	0.054140
H	1.156575	-1.208264	2.163455
H	1.677420	-2.603959	1.226910
H	2.800849	-2.169112	-1.059913
H	2.313140	0.885620	1.888342
H	4.574327	-0.850427	-2.140981
H	4.092668	2.207413	0.811360
H	5.228560	1.347493	-1.210179

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	1.818044
S1	C8	1.800662
O2	C8	1.209273
N3	C8	1.351773
N3	C4	1.459163
N3	C5	1.451072
C4	H19	1.092330
C4	H18	1.090835
C4	C6	1.525571
C5	H20	1.091082
C5	C7	1.525984
C5	H21	1.092591
C6	C9	1.521295
C6	H22	1.093500
C6	H23	1.090431
C7	H24	1.093984
C7	H25	1.093335
C7	C10	1.520330
C9	H27	1.089813
C9	H26	1.092154
C9	H28	1.090514
C10	H29	1.089856
C10	H30	1.089919
C10	H31	1.090082
C11	H33	1.091524
C11	H32	1.088473
C11	C12	1.499091
C12	C14	1.390165
C12	C13	1.392703
C13	C15	1.384509
C13	H34	1.083932
C14	C16	1.388050
C14	H35	1.081638
C15	H36	1.082334
C15	C17	1.388560
C16	H37	1.082306
C16	C17	1.385814
C17	H38	1.082119

Total SCF energy

	Value	Units
Total Energy	-1074.40232892	Eh
Nuclear Repulsion	1367.89787419	Eh
Electronic Energy	-2442.30020311	Eh
One Electron Energy	-4184.00299168	Eh
Two Electron Energy	1741.70278857	Eh
Potential Energy	-2144.98708987	Eh
Kinetic Energy	1070.58476096	Eh
Virial Ratio	2.00356587
Dispersion correction	-0.017604542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.57068	14.90847	-0.66221
y	6.57442	-6.55475	0.01967
z	-6.36477	5.68291	-0.68186
μ [Debye]			2.41650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40232892	Eh
Final Single Point Energy	-1074.41993346
Nuclear Repulsion	1367.89787419	Eh
Dispersion correction	-0.017604542	Eh

Report data

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