orbencarb_CONF44_water

Title:	orbencarb_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367186
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_CONF44_water
Cl	-3.458169	-0.904907	1.832266
S	0.788405	-1.501731	-0.317597
O	1.263525	0.700112	1.056396
N	2.965336	0.008932	-0.268937
C	3.820708	1.120079	0.139774
C	3.520846	-0.933158	-1.232341
C	1.737132	-0.086552	0.251379
C	4.622903	0.811245	1.389876
C	3.237765	-0.550167	-2.672387
C	-0.769196	-1.199206	0.534962
C	-1.670540	-0.150709	-0.064741
C	-2.943449	0.046577	0.472730
C	-1.313137	0.646243	-1.147334
C	-3.828611	0.980470	-0.040668
C	-2.185018	1.587726	-1.675046
C	-3.444895	1.756423	-1.123421
H	4.489215	1.334617	-0.694321
H	3.213276	2.012349	0.282394
H	4.596551	-0.970284	-1.058080
H	3.164269	-1.942522	-1.021057
H	3.972614	0.623216	2.244291
H	5.258724	-0.063250	1.245927
H	5.267360	1.654795	1.638180
H	3.639359	0.437294	-2.902519
H	3.705874	-1.266633	-3.347384
H	2.167772	-0.540901	-2.881571
H	-0.563618	-0.984001	1.583857
H	-1.268667	-2.170594	0.517917
H	-0.340614	0.520453	-1.605324
H	-4.809094	1.100172	0.400133
H	-1.873753	2.189248	-2.518425
H	-4.132275	2.486498	-1.529120

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	1.737411
S2	C7	1.796260
S2	C10	1.801249
O3	C7	1.221145
N4	C7	1.337285
N4	C5	1.460600
N4	C6	1.457488
C5	H18	1.088788
C5	H17	1.090249
C5	C8	1.517119
C6	H19	1.090361
C6	H20	1.091148
C6	C9	1.516756
C8	H23	1.090209
C8	H21	1.090071
C8	H22	1.090748
C9	H25	1.089986
C9	H26	1.090288
C9	H24	1.090558
C10	H28	1.092409
C10	H27	1.090301
C10	C11	1.507120
C11	C13	1.390999
C11	C12	1.395741
C12	C14	1.385368
C13	C15	1.387461
C13	H29	1.082303
C14	C16	1.386252
C14	H30	1.081657
C15	C16	1.385655
C15	H31	1.081667
C16	H32	1.081708

Solvation input


CPCM Dielectric	-0.02592241Eh
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	-1455.38943880	Eh
Nuclear Repulsion	1333.86953760	Eh
Electronic Energy	-2789.25897641	Eh
One Electron Energy	-4647.07404415	Eh
Two Electron Energy	1857.81506775	Eh
Potential Energy	-2906.72365092	Eh
Kinetic Energy	1451.33421212	Eh
Virial Ratio	2.00279414
Dispersion correction	-0.014279204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.47431	-27.93857	1.53574
y	6.26629	-6.38547	-0.11917
z	-11.27945	9.61759	-1.66186
μ [Debye]			5.75957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.3894388	Eh
Final Single Point Energy	-1455.40371801
CPCM Dielectric	-0.02592241	Eh
Nuclear Repulsion	1333.8695376	Eh
Dispersion correction	-0.014279204	Eh

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