orbencarb_CONF100_octanol

Title:	orbencarb_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367253
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_CONF100_octanol
Cl	-3.218115	-0.759995	2.017146
S	0.729881	-1.329867	-0.663978
O	1.148187	0.667026	1.002380
N	2.818947	0.309744	-0.486984
C	3.660942	1.321681	0.147083
C	3.372784	-0.462791	-1.589784
C	1.625009	0.049399	0.069171
C	4.401902	0.824989	1.378580
C	4.137741	-1.707673	-1.169833
C	-0.815993	-1.199034	0.253100
C	-1.753596	-0.097343	-0.170203
C	-2.901123	0.162538	0.579518
C	-1.561148	0.671226	-1.313495
C	-3.819756	1.133679	0.214503
C	-2.469309	1.646770	-1.696108
C	-3.601848	1.879860	-0.932828
H	4.373680	1.659913	-0.604541
H	3.047748	2.186059	0.401575
H	2.571868	-0.726366	-2.283247
H	4.029127	0.203593	-2.149904
H	5.087595	0.012963	1.137942
H	4.990170	1.638433	1.805796
H	3.715485	0.474350	2.149273
H	4.461482	-2.254719	-2.056181
H	5.028196	-1.459948	-0.592652
H	3.521848	-2.380178	-0.571839
H	-0.583578	-1.135991	1.315243
H	-1.297960	-2.168871	0.103145
H	-0.684359	0.499754	-1.924199
H	-4.699100	1.303741	0.821286
H	-2.287792	2.223500	-2.593522
H	-4.318053	2.637001	-1.223584

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	1.737333
S2	C7	1.800316
S2	C10	1.802186
O3	C7	1.216430
N4	C7	1.342600
N4	C5	1.461168
N4	C6	1.455924
C5	H18	1.089919
C5	H17	1.089649
C5	C8	1.520628
C6	H20	1.090224
C6	C9	1.520279
C6	H19	1.091709
C8	H22	1.090992
C8	H23	1.089993
C8	H21	1.089710
C9	H25	1.089686
C9	H26	1.090497
C9	H24	1.090725
C10	H27	1.089100
C10	C11	1.507318
C10	H28	1.093326
C11	C12	1.395148
C11	C13	1.390989
C12	C14	1.385726
C13	C15	1.386663
C13	H29	1.082183
C14	C16	1.385871
C14	H30	1.081828
C15	H31	1.082090
C15	C16	1.385486
C16	H32	1.082013

Solvation input


CPCM Dielectric	-0.02064357Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1455.39702755	Eh
Nuclear Repulsion	1335.36844479	Eh
Electronic Energy	-2790.76547234	Eh
One Electron Energy	-4650.08104632	Eh
Two Electron Energy	1859.31557398	Eh
Potential Energy	-2906.72930954	Eh
Kinetic Energy	1451.33228200	Eh
Virial Ratio	2.00280070
Dispersion correction	-0.014321893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.74535	-28.39926	1.34609
y	3.67436	-3.59929	0.07507
z	-8.67691	7.04199	-1.63491
μ [Debye]			5.38630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39702755	Eh
Final Single Point Energy	-1455.41134944
CPCM Dielectric	-0.02064357	Eh
Nuclear Repulsion	1335.36844479	Eh
Dispersion correction	-0.014321893	Eh

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