orbencarb_CONF39_octanol

Title:	orbencarb_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367228
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_CONF39_octanol
Cl	-3.364996	-0.887757	1.790109
S	0.742023	-1.445434	-0.648497
O	1.080512	0.419990	1.181708
N	2.886878	0.036501	-0.130692
C	3.700248	1.011708	0.587546
C	3.516747	-0.655133	-1.244950
C	1.624995	-0.172182	0.268815
C	3.613872	2.402208	-0.016430
C	4.203741	-1.946394	-0.835987
C	-0.867602	-1.310429	0.152857
C	-1.692500	-0.099516	-0.200048
C	-2.867264	0.169260	0.503178
C	-1.358253	0.777808	-1.226441
C	-3.672115	1.258786	0.210042
C	-2.152570	1.871182	-1.537307
C	-3.310557	2.116122	-0.816819
H	3.400976	1.030007	1.634199
H	4.730984	0.654550	0.567825
H	2.785034	-0.836574	-2.034455
H	4.243376	0.031937	-1.680461
H	3.945824	2.408328	-1.055789
H	2.594095	2.786732	0.018263
H	4.251220	3.092197	0.538089
H	4.688865	-2.402069	-1.699909
H	4.971172	-1.764918	-0.082107
H	3.495550	-2.669715	-0.430491
H	-0.723099	-1.386791	1.229871
H	-1.393486	-2.220070	-0.149177
H	-0.457486	0.602196	-1.800440
H	-4.574742	1.435395	0.779743
H	-1.860652	2.532043	-2.342935
H	-3.936415	2.967813	-1.048573

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	1.738164
S2	C7	1.800631
S2	C10	1.803133
O3	C7	1.216759
N4	C7	1.339964
N4	C5	1.458926
N4	C6	1.454876
C5	H18	1.091040
C5	H17	1.088752
C5	C8	1.518466
C6	C9	1.518738
C6	H20	1.090745
C6	H19	1.091624
C8	H23	1.090774
C8	H21	1.091099
C8	H22	1.090416
C9	H25	1.090972
C9	H26	1.090484
C9	H24	1.090572
C10	C11	1.507086
C10	H28	1.093264
C10	H27	1.089344
C11	C12	1.395291
C11	C13	1.391007
C12	C14	1.385922
C13	H29	1.082449
C13	C15	1.386739
C14	C16	1.385710
C14	H30	1.081890
C15	H31	1.082123
C15	C16	1.385652
C16	H32	1.082029

Solvation input


CPCM Dielectric	-0.02097842Eh
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	-1455.39856025	Eh
Nuclear Repulsion	1338.48232673	Eh
Electronic Energy	-2793.88088698	Eh
One Electron Energy	-4656.32434854	Eh
Two Electron Energy	1862.44346155	Eh
Potential Energy	-2906.72929199	Eh
Kinetic Energy	1451.33073174	Eh
Virial Ratio	2.00280283
Dispersion correction	-0.014221335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.20550	-27.67632	1.52918
y	7.06778	-6.87752	0.19026
z	-9.57402	8.07076	-1.50325
μ [Debye]			5.47187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39856025	Eh
Final Single Point Energy	-1455.41278158
CPCM Dielectric	-0.02097842	Eh
Nuclear Repulsion	1338.48232673	Eh
Dispersion correction	-0.014221335	Eh

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