orbencarb_CONF9_octanol

Title:	orbencarb_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367212
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_CONF9_octanol
Cl	-2.646009	-1.966111	0.264712
S	0.570346	-1.009932	-0.428856
O	1.506949	1.420634	-0.863229
N	2.748142	0.154951	0.546973
C	3.727831	1.224502	0.719936
C	3.024373	-1.139951	1.155975
C	1.704176	0.375650	-0.270336
C	4.869990	1.187986	-0.281137
C	3.690912	-2.147706	0.232499
C	-0.760870	-0.229174	-1.389922
C	-1.760852	0.470439	-0.524894
C	-2.663921	-0.231148	0.272808
C	-1.816680	1.861610	-0.485391
C	-3.585786	0.414472	1.080434
C	-2.732166	2.525250	0.317292
C	-3.615899	1.800815	1.102890
H	3.212087	2.181969	0.662289
H	4.117442	1.143420	1.736179
H	3.666154	-0.953598	2.016917
H	2.099785	-1.552789	1.566197
H	5.516910	2.054000	-0.132879
H	5.486246	0.296388	-0.164475
H	4.503278	1.219498	-1.308127
H	3.831109	-3.090354	0.763807
H	3.089827	-2.355891	-0.652771
H	4.671089	-1.805346	-0.097427
H	-1.215875	-1.043655	-1.954404
H	-0.320264	0.453793	-2.113841
H	-1.130865	2.430882	-1.099396
H	-4.274952	-0.158065	1.687080
H	-2.753038	3.607072	0.328502
H	-4.333705	2.307823	1.734204

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	1.735074
S2	C7	1.797369
S2	C10	1.818067
O3	C7	1.217543
N4	C7	1.344086
N4	C5	1.460701
N4	C6	1.457381
C5	H18	1.091385
C5	H17	1.089063
C5	C8	1.519213
C6	H19	1.089877
C6	H20	1.092511
C6	C9	1.520741
C8	H21	1.091085
C8	H22	1.090105
C8	H23	1.090953
C9	H24	1.091113
C9	H26	1.089407
C9	H25	1.090113
C10	C11	1.495893
C10	H28	1.088410
C10	H27	1.090435
C11	C13	1.392851
C11	C12	1.394305
C12	C14	1.385251
C13	C15	1.386662
C13	H29	1.082319
C14	H30	1.082020
C14	C16	1.386852
C15	C16	1.386706
C15	H31	1.082081
C16	H32	1.082063

Solvation input


CPCM Dielectric	-0.01848257Eh
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	-1455.39819400	Eh
Nuclear Repulsion	1347.31858733	Eh
Electronic Energy	-2802.71678133	Eh
One Electron Energy	-4674.08206039	Eh
Two Electron Energy	1871.36527906	Eh
Potential Energy	-2906.73218984	Eh
Kinetic Energy	1451.33399584	Eh
Virial Ratio	2.00280032
Dispersion correction	-0.014133087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.35545	-26.52660	0.82885
y	7.07894	-7.10494	-0.02599
z	1.60538	-0.75241	0.85297
μ [Debye]			3.02380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.398194	Eh
Final Single Point Energy	-1455.41232709
CPCM Dielectric	-0.01848257	Eh
Nuclear Repulsion	1347.31858733	Eh
Dispersion correction	-0.014133087	Eh

Report data

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