orbencarb_CONF88_water

Title:	orbencarb_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367172
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_CONF88_water
Cl	-3.299916	-1.057448	1.845351
S	0.754107	-1.345997	-0.722307
O	1.179768	0.615995	0.981796
N	2.805783	0.340636	-0.575229
C	3.622996	1.392449	0.029111
C	3.383026	-0.449989	-1.655968
C	1.645133	0.028019	0.018998
C	4.476167	0.929286	1.198153
C	4.132267	-1.693982	-1.207824
C	-0.783572	-1.246222	0.211841
C	-1.710235	-0.110328	-0.139962
C	-2.901452	0.051207	0.568267
C	-1.453007	0.804395	-1.155993
C	-3.797106	1.070807	0.288727
C	-2.337826	1.830193	-1.453030
C	-3.511543	1.967066	-0.729435
H	4.257500	1.794157	-0.761020
H	2.969613	2.206916	0.340692
H	2.597265	-0.714505	-2.366502
H	4.056150	0.208734	-2.203616
H	5.227604	0.203474	0.888369
H	4.999664	1.784495	1.626951
H	3.871674	0.480840	1.987481
H	4.467899	-2.249039	-2.084353
H	5.012897	-1.444551	-0.617186
H	3.503475	-2.359703	-0.616001
H	-0.546680	-1.240789	1.275676
H	-1.274780	-2.202527	0.014499
H	-0.544571	0.711444	-1.736737
H	-4.710276	1.163024	0.860947
H	-2.104633	2.522148	-2.251062
H	-4.208034	2.763982	-0.952135

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	1.737479
S2	C7	1.797604
S2	C10	1.801956
O3	C7	1.220353
N4	C7	1.340874
N4	C5	1.462660
N4	C6	1.458182
C5	H18	1.089655
C5	H17	1.090079
C5	C8	1.519566
C6	H20	1.089463
C6	C9	1.519774
C6	H19	1.091901
C8	H22	1.090550
C8	H23	1.090667
C8	H21	1.089691
C9	H25	1.089302
C9	H26	1.090329
C9	H24	1.090431
C10	C11	1.507556
C10	H28	1.093045
C10	H27	1.089905
C11	C12	1.395235
C11	C13	1.391116
C12	C14	1.385613
C13	H29	1.082201
C13	C15	1.386866
C14	C16	1.386175
C14	H30	1.081582
C15	H31	1.081682
C15	C16	1.385617
C16	H32	1.081559

Solvation input


CPCM Dielectric	-0.02574745Eh
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	-1455.38804239	Eh
Nuclear Repulsion	1336.98182079	Eh
Electronic Energy	-2792.36986318	Eh
One Electron Energy	-4653.41039991	Eh
Two Electron Energy	1861.04053672	Eh
Potential Energy	-2906.71549872	Eh
Kinetic Energy	1451.32745632	Eh
Virial Ratio	2.00279784
Dispersion correction	-0.014422178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.18611	-28.74153	1.44457
y	5.26697	-5.07208	0.19490
z	-8.36067	6.64273	-1.71794
μ [Debye]			5.72673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38804239	Eh
Final Single Point Energy	-1455.40246457
CPCM Dielectric	-0.02574745	Eh
Nuclear Repulsion	1336.98182079	Eh
Dispersion correction	-0.014422178	Eh

Report data

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