orbencarb_CONF15_octanol

Title:	orbencarb_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367246
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_CONF15_octanol
Cl	-1.353044	-1.539110	0.785794
S	0.602589	1.071777	-0.438920
O	1.652579	0.119620	1.796659
N	2.744642	-0.448138	-0.100371
C	3.759724	-1.196114	0.634699
C	2.843197	-0.456279	-1.552584
C	1.761849	0.152820	0.585503
C	4.927723	-0.328705	1.066804
C	2.094992	-1.615071	-2.185608
C	-0.702621	1.459939	0.769226
C	-2.034671	1.027589	0.241972
C	-2.425037	-0.310089	0.198360
C	-2.930216	1.973848	-0.249258
C	-3.656935	-0.695298	-0.304759
C	-4.165980	1.606560	-0.758800
C	-4.529626	0.269227	-0.785877
H	3.302333	-1.680123	1.496510
H	4.107935	-1.995843	-0.020353
H	2.501322	0.495139	-1.962471
H	3.903317	-0.510817	-1.803069
H	4.612370	0.442426	1.769083
H	5.684878	-0.939503	1.559832
H	5.399037	0.159141	0.212913
H	2.221038	-1.597533	-3.268567
H	2.470562	-2.572719	-1.822765
H	1.028062	-1.564247	-1.969873
H	-0.699098	2.534089	0.946067
H	-0.447290	0.969720	1.707992
H	-2.646175	3.018857	-0.229122
H	-3.934675	-1.740503	-0.322606
H	-4.840834	2.363886	-1.134602
H	-5.490484	-0.031697	-1.181552

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	1.733419
S2	C10	1.820401
S2	C7	1.799391
O3	C7	1.216528
N4	C6	1.455576
N4	C7	1.340692
N4	C5	1.459516
C5	H18	1.090830
C5	H17	1.089123
C5	C8	1.517674
C6	H20	1.090675
C6	H19	1.090909
C6	C9	1.517672
C8	H23	1.090532
C8	H21	1.089627
C8	H22	1.090612
C9	H24	1.090411
C9	H25	1.090778
C9	H26	1.089708
C10	C11	1.496423
C10	H27	1.088615
C10	H28	1.089399
C11	C13	1.392377
C11	C12	1.394156
C12	C14	1.385311
C13	H29	1.083111
C13	C15	1.386235
C14	H30	1.081624
C14	C16	1.386857
C15	H31	1.081757
C15	C16	1.386157
C16	H32	1.081833

Solvation input


CPCM Dielectric	-0.02051293Eh
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	-1455.39831413	Eh
Nuclear Repulsion	1359.26235213	Eh
Electronic Energy	-2814.66066625	Eh
One Electron Energy	-4698.01083736	Eh
Two Electron Energy	1883.35017111	Eh
Potential Energy	-2906.75096795	Eh
Kinetic Energy	1451.35265382	Eh
Virial Ratio	2.00278751
Dispersion correction	-0.014346542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.33056	-18.19035	0.14021
y	-0.21034	0.29291	0.08257
z	-7.03426	5.48750	-1.54676
μ [Debye]			3.95325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39831413	Eh
Final Single Point Energy	-1455.41266067
CPCM Dielectric	-0.02051293	Eh
Nuclear Repulsion	1359.26235213	Eh
Dispersion correction	-0.014346542	Eh

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