orbencarb_CONF31_octanol

Title:	orbencarb_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367231
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_CONF31_octanol
Cl	-3.540150	-1.100634	1.592384
S	0.751131	-1.289329	-0.540446
O	1.323830	0.533060	1.280863
N	3.017201	0.029031	-0.137770
C	3.959754	0.892387	0.567507
C	3.510984	-0.650772	-1.327604
C	1.766982	-0.086262	0.331883
C	3.951169	2.321960	0.059086
C	4.133087	-2.004579	-1.039264
C	-0.800891	-1.111295	0.358661
C	-1.716066	-0.000174	-0.088784
C	-3.012721	0.070807	0.422028
C	-1.346163	0.978097	-1.005297
C	-3.913177	1.046620	0.027104
C	-2.231394	1.966745	-1.409537
C	-3.518852	1.999599	-0.898889
H	3.744382	0.864558	1.634640
H	4.951529	0.455184	0.442185
H	2.710071	-0.739348	-2.063507
H	4.251018	0.007002	-1.785868
H	2.982750	2.796618	0.218701
H	4.702652	2.909561	0.588372
H	4.184455	2.370874	-1.005652
H	3.412096	-2.699699	-0.608830
H	4.509940	-2.443795	-1.963627
H	4.972921	-1.915444	-0.348702
H	-0.580251	-1.032293	1.423920
H	-1.296244	-2.075363	0.221722
H	-0.350937	0.959867	-1.429983
H	-4.913922	1.061561	0.437871
H	-1.911086	2.709251	-2.128429
H	-4.219587	2.761358	-1.214361

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	1.737869
S2	C7	1.800078
S2	C10	1.802460
O3	C7	1.216761
N4	C7	1.340490
N4	C5	1.459865
N4	C6	1.456591
C5	H18	1.091086
C5	H17	1.089005
C5	C8	1.517315
C6	C9	1.517546
C6	H20	1.091019
C6	H19	1.091266
C8	H23	1.091092
C8	H21	1.090235
C8	H22	1.090938
C9	H26	1.090936
C9	H24	1.090089
C9	H25	1.090585
C10	C11	1.507429
C10	H28	1.092499
C10	H27	1.090734
C11	C12	1.395450
C11	C13	1.390625
C12	C14	1.385279
C13	H29	1.082204
C13	C15	1.387252
C14	C16	1.386046
C14	H30	1.081870
C15	H31	1.081997
C15	C16	1.385420
C16	H32	1.082048

Solvation input


CPCM Dielectric	-0.02030777Eh
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	-1455.39856366	Eh
Nuclear Repulsion	1326.73136630	Eh
Electronic Energy	-2782.12992996	Eh
One Electron Energy	-4632.62089054	Eh
Two Electron Energy	1850.49096058	Eh
Potential Energy	-2906.72426463	Eh
Kinetic Energy	1451.32570097	Eh
Virial Ratio	2.00280631
Dispersion correction	-0.013941836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.30188	-28.83871	1.46317
y	7.15529	-6.99350	0.16179
z	-9.32056	7.81401	-1.50655
μ [Debye]			5.35394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39856366	Eh
Final Single Point Energy	-1455.41250549
CPCM Dielectric	-0.02030777	Eh
Nuclear Repulsion	1326.7313663	Eh
Dispersion correction	-0.013941836	Eh

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