orbencarb_CONF93_octanol

Title:	orbencarb_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367211
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_CONF93_octanol
Cl	-3.461650	-1.166562	1.687669
S	0.726080	-1.282814	-0.655940
O	1.273011	0.653251	1.048680
N	2.875029	0.283377	-0.509251
C	3.766420	1.257251	0.118211
C	3.365930	-0.467014	-1.656195
C	1.693332	0.046870	0.081365
C	4.493649	0.732235	1.346321
C	4.163565	-1.711112	-1.300105
C	-0.785947	-1.141406	0.314439
C	-1.743630	-0.050754	-0.093585
C	-3.010732	0.007619	0.488367
C	-1.437458	0.926818	-1.034553
C	-3.940104	0.975723	0.144416
C	-2.352693	1.906545	-1.389429
C	-3.607557	1.931051	-0.803149
H	4.490176	1.558430	-0.638510
H	3.195758	2.150499	0.373304
H	2.527516	-0.727547	-2.304351
H	3.982722	0.212256	-2.245478
H	3.799980	0.424178	2.128115
H	5.133172	-0.116302	1.104122
H	5.127425	1.518204	1.759231
H	3.584738	-2.399190	-0.683013
H	4.446349	-2.238836	-2.211757
H	5.080241	-1.463351	-0.765117
H	-0.518832	-1.052769	1.368166
H	-1.262963	-2.117450	0.201435
H	-0.469663	0.915947	-1.518507
H	-4.915568	0.982574	0.612108
H	-2.080775	2.649284	-2.127809
H	-4.330699	2.687408	-1.078029

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	1.737916
S2	C7	1.802014
S2	C10	1.802181
O3	C7	1.216580
N4	C7	1.342077
N4	C5	1.461751
N4	C6	1.455868
C5	H18	1.090238
C5	H17	1.089568
C5	C8	1.520775
C6	H20	1.090456
C6	C9	1.520132
C6	H19	1.091294
C8	H23	1.090832
C8	H21	1.089623
C8	H22	1.089800
C9	H26	1.089905
C9	H24	1.090548
C9	H25	1.090674
C10	C11	1.507701
C10	H28	1.092234
C10	H27	1.090664
C11	C12	1.395573
C11	C13	1.390974
C12	C14	1.385374
C13	H29	1.082108
C13	C15	1.386888
C14	C16	1.386044
C14	H30	1.081810
C15	H31	1.082038
C15	C16	1.385283
C16	H32	1.081928

Solvation input


CPCM Dielectric	-0.02022751Eh
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	-1455.39747893	Eh
Nuclear Repulsion	1330.63422902	Eh
Electronic Energy	-2786.03170796	Eh
One Electron Energy	-4640.47070605	Eh
Two Electron Energy	1854.43899809	Eh
Potential Energy	-2906.71935153	Eh
Kinetic Energy	1451.32187260	Eh
Virial Ratio	2.00280820
Dispersion correction	-0.014309440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.91871	-29.53959	1.37913
y	5.05118	-4.83760	0.21358
z	-7.72413	6.16449	-1.55963
μ [Debye]			5.31963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39747893	Eh
Final Single Point Energy	-1455.41178837
CPCM Dielectric	-0.02022751	Eh
Nuclear Repulsion	1330.63422902	Eh
Dispersion correction	-0.014309440	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License