orbencarb_CONF23_octanol

Title:	orbencarb_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367238
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_CONF23_octanol
Cl	-0.644339	1.357118	-1.248584
S	0.330342	-0.947389	1.169094
O	1.834823	1.227148	1.167974
N	2.799985	-0.608746	0.262397
C	4.034346	0.125398	0.000303
C	2.667256	-1.957394	-0.274649
C	1.786594	0.056351	0.842639
C	4.034401	0.892449	-1.312006
C	2.004960	-2.027747	-1.641193
C	-0.879673	0.330085	1.634735
C	-2.091575	0.254119	0.760728
C	-2.090410	0.690172	-0.563205
C	-3.277313	-0.277754	1.260460
C	-3.221833	0.610966	-1.359092
C	-4.418415	-0.368465	0.478053
C	-4.389714	0.077974	-0.834081
H	4.218334	0.806370	0.830183
H	4.848415	-0.599893	0.010176
H	3.671871	-2.376834	-0.328143
H	2.133226	-2.588546	0.439054
H	3.201177	1.593213	-1.367637
H	4.957888	1.466646	-1.401121
H	3.979076	0.226548	-2.172700
H	1.008938	-1.585523	-1.630440
H	2.595398	-1.519041	-2.402428
H	1.902159	-3.070451	-1.944884
H	-0.381198	1.297691	1.573497
H	-1.157319	0.170353	2.675561
H	-3.299443	-0.625662	2.286172
H	-3.194110	0.963964	-2.381316
H	-5.325544	-0.787062	0.893512
H	-5.273170	0.015335	-1.455676

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	1.733690
S2	C7	1.798537
S2	C10	1.820137
O3	C7	1.216115
N4	C7	1.343874
N4	C6	1.457699
N4	C5	1.459900
C5	H18	1.090345
C5	C8	1.520040
C5	H17	1.089163
C6	H19	1.089974
C6	H20	1.092206
C6	C9	1.520207
C8	H23	1.089623
C8	H22	1.091087
C8	H21	1.090150
C9	H25	1.089439
C9	H26	1.090884
C9	H24	1.089834
C10	H28	1.089000
C10	H27	1.090178
C10	C11	1.496117
C11	C12	1.393895
C11	C13	1.392335
C12	C14	1.385578
C13	H29	1.083335
C13	C15	1.386544
C14	H30	1.081812
C14	C16	1.386962
C15	H31	1.081995
C15	C16	1.386300
C16	H32	1.082034

Solvation input


CPCM Dielectric	-0.02003027Eh
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	-1455.39652430	Eh
Nuclear Repulsion	1374.47483063	Eh
Electronic Energy	-2829.87135494	Eh
One Electron Energy	-4728.44892791	Eh
Two Electron Energy	1898.57757297	Eh
Potential Energy	-2906.74047119	Eh
Kinetic Energy	1451.34394689	Eh
Virial Ratio	2.00279229
Dispersion correction	-0.015068657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.91670	-14.07862	-0.16192
y	-8.14434	6.72421	-1.42013
z	-4.16498	3.68584	-0.47914
μ [Debye]			3.83176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.3965243	Eh
Final Single Point Energy	-1455.41159296
CPCM Dielectric	-0.02003027	Eh
Nuclear Repulsion	1374.47483063	Eh
Dispersion correction	-0.015068657	Eh

Report data

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