orbencarb_CONF89_octanol

Title:	orbencarb_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367213
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_CONF89_octanol
Cl	-3.569583	-0.940033	1.628982
S	0.795834	-1.545227	-0.257270
O	1.274258	0.558089	1.255896
N	3.068961	-0.223081	0.109075
C	3.946210	0.791106	0.686612
C	3.607753	-1.097050	-0.926099
C	1.777111	-0.226638	0.474414
C	4.030720	2.072669	-0.124028
C	3.340966	-0.635189	-2.350024
C	-0.799090	-1.220821	0.515597
C	-1.624947	-0.105437	-0.070494
C	-2.927899	0.093838	0.388125
C	-1.165665	0.759032	-1.058329
C	-3.745283	1.093308	-0.113332
C	-1.967500	1.767817	-1.570949
C	-3.260142	1.935859	-1.100960
H	3.604565	1.011963	1.696275
H	4.935273	0.343409	0.786171
H	4.682317	-1.161212	-0.757030
H	3.233863	-2.113547	-0.780659
H	4.498140	1.911470	-1.095172
H	3.044690	2.507936	-0.286874
H	4.634163	2.805703	0.412324
H	2.274845	-0.572186	-2.567755
H	3.786315	0.339216	-2.548270
H	3.777491	-1.347237	-3.051367
H	-0.647737	-1.071976	1.585334
H	-1.331712	-2.168693	0.413457
H	-0.165352	0.635859	-1.452107
H	-4.752288	1.212404	0.263750
H	-1.576971	2.420966	-2.340118
H	-3.894180	2.718070	-1.496525

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	1.737922
S2	C7	1.799151
S2	C10	1.801762
O3	C7	1.216294
N4	C7	1.342521
N4	C6	1.457979
N4	C5	1.460031
C5	H18	1.090225
C5	H17	1.088540
C5	C8	1.518777
C6	H20	1.092800
C6	H19	1.089674
C6	C9	1.520544
C8	H23	1.090484
C8	H21	1.089765
C8	H22	1.090060
C9	H25	1.089542
C9	H26	1.090618
C9	H24	1.089950
C10	H27	1.090596
C10	H28	1.092053
C10	C11	1.506527
C11	C12	1.395609
C11	C13	1.390707
C12	C14	1.385105
C13	H29	1.082062
C13	C15	1.386855
C14	C16	1.385880
C14	H30	1.081866
C15	C16	1.385659
C15	H31	1.082006
C16	H32	1.081818

Solvation input


CPCM Dielectric	-0.02043279Eh
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	-1455.39699987	Eh
Nuclear Repulsion	1338.43761560	Eh
Electronic Energy	-2793.83461548	Eh
One Electron Energy	-4656.06229276	Eh
Two Electron Energy	1862.22767729	Eh
Potential Energy	-2906.73218126	Eh
Kinetic Energy	1451.33518139	Eh
Virial Ratio	2.00279868
Dispersion correction	-0.014561868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.12344	-27.58374	1.53970
y	8.68037	-8.72048	-0.04011
z	-12.51340	11.12675	-1.38665
μ [Debye]			5.26777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39699987	Eh
Final Single Point Energy	-1455.41156174
CPCM Dielectric	-0.02043279	Eh
Nuclear Repulsion	1338.4376156	Eh
Dispersion correction	-0.014561868	Eh

Report data

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