Cadusafos_CONF109_octanol

Title:	Cadusafos_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387047
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF109_octanol
S	1.042458	0.510467	-0.984225
S	-1.916260	-0.652613	-0.409019
P	-0.407326	0.439015	0.506803
O	-1.070338	1.885095	0.652249
O	0.059032	-0.058920	1.825052
C	2.604483	0.981324	-0.107275
C	-1.138387	-2.336994	-0.450080
C	3.240561	-0.193293	0.623855
C	-2.020607	-3.309566	0.321980
C	2.447326	2.211685	0.767022
C	-0.927263	-2.749290	-1.894106
C	3.572826	-1.383407	-0.259027
C	-2.133899	-3.014489	1.807211
C	-1.606647	2.645637	-0.448691
C	-0.798580	3.896674	-0.677762
H	3.236342	1.243715	-0.961481
H	-0.170887	-2.259945	0.051558
H	2.603304	-0.501950	1.453812
H	4.163424	0.187172	1.073149
H	-3.013457	-3.347309	-0.135766
H	-1.586149	-4.304318	0.182675
H	1.832255	2.019253	1.645541
H	2.017664	3.049084	0.219544
H	3.431932	2.520956	1.123126
H	-0.268310	-2.055615	-2.415470
H	-1.869617	-2.802481	-2.441147
H	-0.465548	-3.738192	-1.928993
H	4.205651	-1.091896	-1.099983
H	2.676785	-1.854354	-0.664760
H	4.111703	-2.142885	0.308589
H	-2.724688	-3.783794	2.305583
H	-2.617553	-2.056001	1.997114
H	-1.152450	-2.992252	2.284039
H	-2.635180	2.886479	-0.178553
H	-1.642585	2.044590	-1.360984
H	0.202673	3.667698	-1.041676
H	-1.296200	4.505288	-1.433951
H	-0.715138	4.495218	0.229807

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.080900
S1	C6	1.852207
S2	P3	2.075395
S2	C7	1.855778
P3	O5	1.484321
P3	O4	1.597463
O4	C14	1.441569
C6	H16	1.094423
C6	C10	1.517525
C6	C8	1.522784
C7	C11	1.516500
C7	C9	1.523248
C7	H17	1.092535
C8	H19	1.094667
C8	H18	1.090960
C8	C12	1.518635
C9	H21	1.094391
C9	C13	1.518492
C9	H20	1.093941
C10	H23	1.088843
C10	H24	1.091745
C10	H22	1.089559
C11	H27	1.091936
C11	H26	1.090924
C11	H25	1.089598
C12	H28	1.092087
C12	H29	1.090550
C12	H30	1.090588
C13	H31	1.090521
C13	H33	1.091376
C13	H32	1.090268
C14	H35	1.093082
C14	C15	1.506831
C14	H34	1.090348
C15	H37	1.090806
C15	H38	1.090366
C15	H36	1.089666

Solvation input


CPCM Dielectric	-0.02199760Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1683.32541552	Eh
Nuclear Repulsion	1596.65435695	Eh
Electronic Energy	-3279.97977246	Eh
One Electron Energy	-5491.30725509	Eh
Two Electron Energy	2211.32748263	Eh
Potential Energy	-3361.85892096	Eh
Kinetic Energy	1678.53350544	Eh
Virial Ratio	2.00285482
Dispersion correction	-0.019024796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.90989	-8.40917	0.50072
y	-5.73543	5.98102	0.24558
z	-1.57863	-0.16115	-1.73977
μ [Debye]			4.64380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32541552	Eh
Final Single Point Energy	-1683.34444031
CPCM Dielectric	-0.0219976	Eh
Nuclear Repulsion	1596.65435695	Eh
Dispersion correction	-0.019024796	Eh

Report data

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