orbencarb_CONF47_octanol

Title:	orbencarb_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367224
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_CONF47_octanol
Cl	-3.474339	-1.306752	-1.429857
S	0.810098	-1.366132	0.745783
O	1.127794	0.356651	-1.223353
N	2.944783	0.082874	0.098333
C	3.723173	1.050903	-0.668138
C	3.593834	-0.528251	1.248416
C	1.683246	-0.167612	-0.276485
C	4.442613	0.422544	-1.847407
C	3.413331	0.273505	2.524286
C	-0.800400	-1.328879	-0.063440
C	-1.668459	-0.129525	0.218192
C	-2.927131	-0.037105	-0.376643
C	-1.290322	0.913562	1.056525
C	-3.772627	1.038921	-0.157820
C	-2.123171	1.997301	1.291099
C	-3.366253	2.063471	0.682487
H	3.071026	1.856646	-1.002640
H	4.443627	1.500901	0.016070
H	3.241600	-1.552657	1.380339
H	4.654250	-0.620350	1.009344
H	5.026312	1.178016	-2.375938
H	5.130056	-0.361318	-1.524761
H	3.738710	-0.012179	-2.557295
H	2.362725	0.344133	2.807886
H	3.950635	-0.201602	3.345714
H	3.803996	1.286377	2.414249
H	-1.294925	-2.238140	0.288451
H	-0.653630	-1.458771	-1.136054
H	-0.326568	0.877591	1.547643
H	-4.740913	1.075830	-0.638990
H	-1.794838	2.790262	1.949992
H	-4.023080	2.905654	0.856791

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	1.738016
S2	C7	1.801075
S2	C10	1.802757
O3	C7	1.216527
N4	C7	1.339667
N4	C6	1.455140
N4	C5	1.459606
C5	H18	1.090730
C5	C8	1.517598
C5	H17	1.089224
C6	C9	1.517642
C6	H20	1.090926
C6	H19	1.091275
C8	H21	1.091232
C8	H23	1.090140
C8	H22	1.091384
C9	H26	1.091163
C9	H24	1.090500
C9	H25	1.090489
C10	H27	1.093224
C10	C11	1.507081
C10	H28	1.090373
C11	C12	1.395215
C11	C13	1.390619
C12	C14	1.385850
C13	H29	1.082272
C13	C15	1.386778
C14	C16	1.385986
C14	H30	1.081880
C15	H31	1.082003
C15	C16	1.385655
C16	H32	1.082163

Solvation input


CPCM Dielectric	-0.02084944Eh
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	-1455.39867058	Eh
Nuclear Repulsion	1336.16250395	Eh
Electronic Energy	-2791.56117454	Eh
One Electron Energy	-4651.59177036	Eh
Two Electron Energy	1860.03059582	Eh
Potential Energy	-2906.72743837	Eh
Kinetic Energy	1451.32876779	Eh
Virial Ratio	2.00280426
Dispersion correction	-0.014322493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.62886	-28.05985	1.56901
y	9.18784	-8.80127	0.38656
z	7.59785	-6.19824	1.39962
μ [Debye]			5.43384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39867058	Eh
Final Single Point Energy	-1455.41299307
CPCM Dielectric	-0.02084944	Eh
Nuclear Repulsion	1336.16250395	Eh
Dispersion correction	-0.014322493	Eh

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