orbencarb_CONF34_octanol

Title:	orbencarb_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367230
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_CONF34_octanol
Cl	-3.551104	-1.558144	-0.931390
S	0.779849	-1.061842	1.089540
O	1.164387	-0.058048	-1.316745
N	2.971368	0.020617	0.044998
C	3.801907	0.619134	-0.995540
C	3.590184	-0.201652	1.343032
C	1.696583	-0.273138	-0.244020
C	3.673720	2.130948	-1.051121
C	4.280322	-1.549014	1.454952
C	-0.830478	-1.220746	0.295942
C	-1.681675	0.022167	0.241721
C	-2.963868	-0.047104	-0.305373
C	-1.268027	1.260173	0.722256
C	-3.802952	1.054168	-0.367873
C	-2.094579	2.373471	0.671560
C	-3.364438	2.272985	0.126099
H	4.834391	0.335774	-0.786777
H	3.550841	0.176519	-1.958885
H	4.310208	0.603181	1.500236
H	2.848362	-0.081478	2.134318
H	3.944446	2.589742	-0.098717
H	4.339512	2.535592	-1.815293
H	2.656605	2.436099	-1.298919
H	3.576881	-2.372375	1.327190
H	5.068042	-1.655786	0.707499
H	4.740531	-1.652331	2.438310
H	-1.337507	-1.992522	0.880755
H	-0.687438	-1.639495	-0.700661
H	-0.283913	1.357391	1.161985
H	-4.791546	0.960649	-0.797575
H	-1.740161	3.320230	1.057672
H	-4.017014	3.135545	0.081908

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	1.737810
S2	C7	1.800233
S2	C10	1.802277
O3	C7	1.216649
N4	C7	1.339739
N4	C6	1.455070
N4	C5	1.459704
C5	H18	1.089484
C5	H17	1.090825
C5	C8	1.518256
C6	C9	1.517959
C6	H20	1.091272
C6	H19	1.091285
C8	H22	1.091318
C8	H23	1.090433
C8	H21	1.091264
C9	H26	1.090624
C9	H24	1.090447
C9	H25	1.091141
C10	C11	1.507418
C10	H27	1.093034
C10	H28	1.090426
C11	C12	1.395754
C11	C13	1.390927
C12	C14	1.385918
C13	C15	1.387512
C13	H29	1.082263
C14	H30	1.081992
C14	C16	1.386296
C15	H31	1.082149
C15	C16	1.385701
C16	H32	1.082505

Solvation input


CPCM Dielectric	-0.02055582Eh
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	-1455.39895935	Eh
Nuclear Repulsion	1332.80923081	Eh
Electronic Energy	-2788.20819017	Eh
One Electron Energy	-4644.86411833	Eh
Two Electron Energy	1856.65592817	Eh
Potential Energy	-2906.71958684	Eh
Kinetic Energy	1451.32062749	Eh
Virial Ratio	2.00281008
Dispersion correction	-0.014156645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.17077	-28.60071	1.57006
y	9.91498	-9.19198	0.72300
z	4.36843	-3.14221	1.22621
μ [Debye]			5.38683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39895935	Eh
Final Single Point Energy	-1455.413116
CPCM Dielectric	-0.02055582	Eh
Nuclear Repulsion	1332.80923081	Eh
Dispersion correction	-0.014156645	Eh

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