orbencarb_CONF13_octanol

Title:	orbencarb_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367248
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_CONF13_octanol
Cl	-2.712028	-1.977287	0.055899
S	0.566004	-0.981805	-0.465287
O	1.514562	1.466303	-0.763996
N	2.758187	0.119418	0.559987
C	3.784241	1.150554	0.697647
C	3.003195	-1.187718	1.151588
C	1.704471	0.388976	-0.228726
C	4.734701	1.247447	-0.485408
C	3.762437	-2.150759	0.253593
C	-0.753544	-0.142348	-1.393938
C	-1.764602	0.501027	-0.499269
C	-2.704066	-0.247793	0.209107
C	-1.792374	1.884658	-0.337577
C	-3.638643	0.344686	1.042522
C	-2.718069	2.495010	0.495015
C	-3.641503	1.724450	1.186198
H	3.300169	2.112904	0.867493
H	4.344208	0.921882	1.604167
H	3.560642	-1.022998	2.073983
H	2.053861	-1.626993	1.463878
H	5.291280	0.321402	-0.633623
H	4.208291	1.480536	-1.411040
H	5.459404	2.043414	-0.308641
H	3.251320	-2.303625	-0.697547
H	4.771529	-1.796142	0.044533
H	3.848272	-3.121244	0.743915
H	-1.199449	-0.918639	-2.016001
H	-0.301665	0.585426	-2.064911
H	-1.074344	2.489054	-0.877352
H	-4.357559	-0.264409	1.575208
H	-2.716161	3.572048	0.602832
H	-4.368614	2.190375	1.838062

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	1.736285
S2	C7	1.797529
S2	C10	1.818870
O3	C7	1.217872
N4	C7	1.343520
N4	C5	1.461157
N4	C6	1.455550
C5	H18	1.089785
C5	H17	1.090546
C5	C8	1.520652
C6	H19	1.090272
C6	H20	1.091660
C6	C9	1.519964
C8	H23	1.090873
C8	H21	1.090554
C8	H22	1.090061
C9	H26	1.090699
C9	H25	1.089828
C9	H24	1.090539
C10	H28	1.088143
C10	C11	1.495527
C10	H27	1.090147
C11	C12	1.394676
C11	C13	1.393323
C12	C14	1.385296
C13	C15	1.386597
C13	H29	1.082690
C14	H30	1.082401
C14	C16	1.387227
C15	C16	1.387165
C15	H31	1.082423
C16	H32	1.081990

Solvation input


CPCM Dielectric	-0.01825969Eh
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	-1455.39863871	Eh
Nuclear Repulsion	1346.09830289	Eh
Electronic Energy	-2801.49694160	Eh
One Electron Energy	-4671.62281798	Eh
Two Electron Energy	1870.12587638	Eh
Potential Energy	-2906.72490518	Eh
Kinetic Energy	1451.32626646	Eh
Virial Ratio	2.00280597
Dispersion correction	-0.014210433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.54539	-26.69154	0.85385
y	7.05719	-7.13797	-0.08079
z	1.99876	-1.14410	0.85466
μ [Debye]			3.07759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39863871	Eh
Final Single Point Energy	-1455.41284915
CPCM Dielectric	-0.01825969	Eh
Nuclear Repulsion	1346.09830289	Eh
Dispersion correction	-0.014210433	Eh

Report data

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