orbencarb_CONF60_water

Title:	orbencarb_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367183
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16ClNOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
orbencarb_CONF60_water
Cl	-2.669465	-2.124929	-0.427125
S	0.864312	0.000323	1.745826
O	0.838015	-1.124606	-0.637410
N	2.731929	0.014665	-0.134367
C	3.355525	-0.304052	-1.415867
C	3.500422	0.854205	0.774881
C	1.502513	-0.444485	0.127684
C	4.143806	-1.600634	-1.380042
C	3.253261	2.335987	0.561584
C	-0.824178	-0.635973	1.591688
C	-1.711744	0.174719	0.688576
C	-2.575657	-0.399224	-0.241222
C	-1.735276	1.564994	0.801665
C	-3.412649	0.371764	-1.038302
C	-2.566640	2.348195	0.020772
C	-3.406432	1.749526	-0.908364
H	2.594020	-0.338109	-2.193420
H	4.013530	0.527812	-1.668670
H	3.301901	0.571222	1.809699
H	4.553572	0.620533	0.614581
H	4.645620	-1.759353	-2.334882
H	4.908164	-1.577787	-0.602203
H	3.494272	-2.456228	-1.195528
H	3.507535	2.635367	-0.455913
H	2.210172	2.596208	0.742277
H	3.869676	2.920191	1.244787
H	-1.209664	-0.601635	2.613466
H	-0.785834	-1.684728	1.310601
H	-1.078661	2.040787	1.519339
H	-4.067468	-0.105369	-1.754851
H	-2.559676	3.423401	0.138903
H	-4.059698	2.348947	-1.528029

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.738223
S2	C7	1.795421
S2	C10	1.810975
O3	C7	1.220447
N4	C7	1.338265
N4	C5	1.460375
N4	C6	1.456757
C5	H18	1.090357
C5	C8	1.517826
C5	H17	1.088870
C6	H19	1.091026
C6	C9	1.517321
C6	H20	1.090607
C8	H23	1.089945
C8	H22	1.090779
C8	H21	1.090288
C9	H25	1.090137
C9	H24	1.090680
C9	H26	1.089967
C10	C11	1.503531
C10	H28	1.086447
C10	H27	1.092616
C11	C13	1.395065
C11	C12	1.392940
C12	C14	1.389358
C13	C15	1.383605
C13	H29	1.082857
C14	C16	1.383890
C14	H30	1.081613
C15	H31	1.081698
C15	C16	1.388146
C16	H32	1.081687

Solvation input


CPCM Dielectric	-0.02729706Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1455.38818964	Eh
Nuclear Repulsion	1351.17285441	Eh
Electronic Energy	-2806.56104405	Eh
One Electron Energy	-4682.21136265	Eh
Two Electron Energy	1875.65031860	Eh
Potential Energy	-2906.71697585	Eh
Kinetic Energy	1451.32878622	Eh
Virial Ratio	2.00279703
Dispersion correction	-0.014411385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.34560	-23.94230	1.40330
y	12.04674	-10.25641	1.79033
z	-2.28479	2.83868	0.55389
μ [Debye]			5.95092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38818964	Eh
Final Single Point Energy	-1455.40260102
CPCM Dielectric	-0.02729706	Eh
Nuclear Repulsion	1351.17285441	Eh
Dispersion correction	-0.014411385	Eh

Report data

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