orbencarb_CONF2_octanol

Title:	orbencarb_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367242
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_CONF2_octanol
Cl	-2.768082	-1.872234	0.574308
S	0.565795	-1.132559	-0.333552
O	1.563364	1.077910	-1.395496
N	2.916810	0.026061	0.076708
C	4.000983	0.972330	-0.164177
C	3.152070	-1.004402	1.076671
C	1.775605	0.169893	-0.612074
C	3.898296	2.221083	0.693060
C	3.811726	-2.250241	0.512542
C	-0.815543	-0.512950	-1.341224
C	-1.749486	0.364565	-0.570796
C	-2.685379	-0.155783	0.321751
C	-1.711128	1.748765	-0.723378
C	-3.558477	0.655470	1.028131
C	-2.572703	2.576874	-0.020784
C	-3.499643	2.029864	0.853906
H	4.935622	0.450618	0.044381
H	4.025322	1.234422	-1.221191
H	3.784310	-0.564986	1.850047
H	2.216434	-1.256114	1.578028
H	4.751157	2.874802	0.506394
H	2.991074	2.783498	0.471544
H	3.895809	1.974599	1.755998
H	4.769104	-2.015787	0.044959
H	4.000124	-2.967382	1.312144
H	3.180920	-2.736900	-0.231808
H	-1.317608	-1.405183	-1.715071
H	-0.408263	0.010028	-2.204280
H	-0.991878	2.179115	-1.408078
H	-4.279638	0.219204	1.706516
H	-2.520520	3.648718	-0.159333
H	-4.181580	2.666449	1.402174

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	1.736902
S2	C7	1.799332
S2	C10	1.818629
O3	C7	1.217904
N4	C7	1.340693
N4	C5	1.459069
N4	C6	1.455035
C5	H18	1.089295
C5	H17	1.090518
C5	C8	1.518151
C6	H19	1.091295
C6	H20	1.090932
C6	C9	1.518388
C8	H22	1.090152
C8	H21	1.090672
C8	H23	1.091145
C9	H24	1.090951
C9	H26	1.090326
C9	H25	1.090481
C10	H28	1.088232
C10	C11	1.495273
C10	H27	1.089913
C11	C12	1.394022
C11	C13	1.393112
C12	C14	1.385426
C13	H29	1.082283
C13	C15	1.386259
C14	C16	1.386642
C14	H30	1.081946
C15	H31	1.082021
C15	C16	1.386910
C16	H32	1.082070

Solvation input


CPCM Dielectric	-0.01819228Eh
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	-1455.39999859	Eh
Nuclear Repulsion	1341.89831248	Eh
Electronic Energy	-2797.29831107	Eh
One Electron Energy	-4663.15168388	Eh
Two Electron Energy	1865.85337281	Eh
Potential Energy	-2906.73414294	Eh
Kinetic Energy	1451.33414435	Eh
Virial Ratio	2.00280146
Dispersion correction	-0.013935715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.44406	-25.50638	0.93768
y	9.00964	-8.85829	0.15135
z	2.46419	-1.60851	0.85568
μ [Debye]			3.24947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39999859	Eh
Final Single Point Energy	-1455.4139343
CPCM Dielectric	-0.01819228	Eh
Nuclear Repulsion	1341.89831248	Eh
Dispersion correction	-0.013935715	Eh

Report data

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