orbencarb_CONF86_water

Title:	orbencarb_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367173
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_CONF86_water
Cl	-3.080672	-0.763384	2.092710
S	0.736639	-1.399417	-0.749131
O	1.086221	0.571868	0.959890
N	2.745877	0.336595	-0.567512
C	3.535019	1.394748	0.062121
C	3.358435	-0.434784	-1.641985
C	1.581310	-0.003249	0.004330
C	4.370074	0.933313	1.244177
C	4.143292	-1.653228	-1.185881
C	-0.819767	-1.317315	0.159170
C	-1.722141	-0.158628	-0.180637
C	-2.795191	0.162659	0.650502
C	-1.562177	0.612754	-1.327863
C	-3.665108	1.204342	0.367350
C	-2.422928	1.656685	-1.630103
C	-3.476029	1.957102	-0.780600
H	4.179218	1.812327	-0.710933
H	2.863981	2.196430	0.367531
H	2.587591	-0.725509	-2.358272
H	4.013763	0.245950	-2.184194
H	5.133013	0.215394	0.945897
H	4.879289	1.791102	1.685158
H	3.755117	0.477464	2.020380
H	5.006295	-1.375395	-0.582697
H	3.528709	-2.340692	-0.604400
H	4.510502	-2.194013	-2.058493
H	-0.600553	-1.349256	1.225050
H	-1.319376	-2.260524	-0.078535
H	-0.744754	0.392890	-2.001949
H	-4.483524	1.424892	1.039156
H	-2.265579	2.235423	-2.530322
H	-4.151323	2.771947	-1.004073

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	1.737532
S2	C7	1.797347
S2	C10	1.803927
O3	C7	1.220233
N4	C7	1.341161
N4	C5	1.462488
N4	C6	1.457651
C5	H18	1.089156
C5	H17	1.089485
C5	C8	1.519044
C6	H20	1.089424
C6	C9	1.519420
C6	H19	1.091691
C8	H22	1.090672
C8	H23	1.090166
C8	H21	1.089245
C9	H24	1.088943
C9	H25	1.090156
C9	H26	1.090295
C10	H27	1.088658
C10	C11	1.507416
C10	H28	1.093506
C11	C12	1.394795
C11	C13	1.391670
C12	C14	1.386374
C13	C15	1.386374
C13	H29	1.082087
C14	C16	1.385708
C14	H30	1.081559
C15	H31	1.081707
C15	C16	1.385975
C16	H32	1.081635

Solvation input


CPCM Dielectric	-0.02612392Eh
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	-1455.38765874	Eh
Nuclear Repulsion	1341.48758848	Eh
Electronic Energy	-2796.87524722	Eh
One Electron Energy	-4662.55791927	Eh
Two Electron Energy	1865.68267206	Eh
Potential Energy	-2906.72418735	Eh
Kinetic Energy	1451.33652861	Eh
Virial Ratio	2.00279131
Dispersion correction	-0.014470063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.18122	-27.77989	1.40133
y	4.31695	-4.18931	0.12764
z	-9.16004	7.36792	-1.79212
μ [Debye]			5.79158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38765874	Eh
Final Single Point Energy	-1455.4021288
CPCM Dielectric	-0.02612392	Eh
Nuclear Repulsion	1341.48758848	Eh
Dispersion correction	-0.014470063	Eh

Report data

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