Cadusafos_CONF1117_octanol

Title:	Cadusafos_CONF1117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387046
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_CONF1117_octanol
S	1.578067	1.359160	-0.694724
S	-0.526942	-1.077515	-1.062935
P	-0.205806	0.625629	0.066089
O	-1.266983	1.675784	-0.514118
O	-0.254204	0.419655	1.538987
C	2.786820	0.226702	0.138323
C	-1.914745	-1.868627	-0.118164
C	3.223933	0.816207	1.474002
C	-2.804792	-2.560817	-1.147643
C	3.929108	0.002875	-0.837964
C	-1.361555	-2.801011	0.942076
C	4.123178	-0.122870	2.266684
C	-4.038369	-3.196787	-0.521876
C	-1.704772	2.799424	0.283553
C	-2.975788	2.469704	1.024676
H	2.271459	-0.723481	0.303256
H	-2.486559	-1.063835	0.350450
H	2.338517	1.045673	2.068398
H	3.737237	1.765460	1.297669
H	-3.118619	-1.826755	-1.892694
H	-2.228547	-3.322758	-1.681207
H	4.649179	-0.699934	-0.417024
H	4.461315	0.930685	-1.055952
H	3.574489	-0.418142	-1.778255
H	-0.820302	-3.635447	0.493187
H	-2.171541	-3.211707	1.547627
H	-0.684579	-2.280655	1.617280
H	3.643656	-1.090637	2.427441
H	4.341383	0.300163	3.248075
H	5.078832	-0.301815	1.773097
H	-3.788949	-4.039812	0.123232
H	-4.706073	-3.570803	-1.299135
H	-4.599653	-2.473373	0.073436
H	-1.865008	3.610389	-0.425915
H	-0.918499	3.118621	0.971615
H	-3.762664	2.150009	0.340764
H	-2.820173	1.688292	1.768439
H	-3.329735	3.360129	1.546231

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	C6	1.854053
S1	P3	2.073429
S2	P3	2.068459
S2	C7	1.855922
P3	O5	1.488018
P3	O4	1.601737
O4	C14	1.445858
C6	C8	1.524015
C6	H16	1.093457
C6	C10	1.519229
C7	C11	1.516400
C7	C9	1.526806
C7	H17	1.092822
C8	H18	1.090836
C8	H19	1.093460
C8	C12	1.522778
C9	H20	1.091987
C9	H21	1.094213
C9	C13	1.522417
C10	H22	1.090703
C10	H24	1.089567
C10	H23	1.091602
C11	H25	1.091210
C11	H26	1.091531
C11	H27	1.088562
C12	H30	1.090378
C12	H28	1.091951
C12	H29	1.090733
C13	H32	1.090802
C13	H33	1.092137
C13	H31	1.090443
C14	H34	1.089351
C14	H35	1.092493
C14	C15	1.507800
C15	H37	1.089956
C15	H38	1.090942
C15	H36	1.090465

Solvation input


CPCM Dielectric	-0.01946084Eh
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	-1683.32796814	Eh
Nuclear Repulsion	1548.44391757	Eh
Electronic Energy	-3231.77188571	Eh
One Electron Energy	-5394.97214397	Eh
Two Electron Energy	2163.20025825	Eh
Potential Energy	-3361.84013875	Eh
Kinetic Energy	1678.51217061	Eh
Virial Ratio	2.00286909
Dispersion correction	-0.016901142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.18089	1.88876	-0.29213
y	-10.58705	10.35992	-0.22713
z	9.50532	-9.62736	-0.12204
μ [Debye]			0.99040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32796814	Eh
Final Single Point Energy	-1683.34486929
CPCM Dielectric	-0.01946084	Eh
Nuclear Repulsion	1548.44391757	Eh
Dispersion correction	-0.016901142	Eh

Report data

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