Cadusafos_CONF1053_octanol

Title:	Cadusafos_CONF1053_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387052
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_CONF1053_octanol
S	1.512102	1.089047	-0.596511
S	-0.818079	-1.223131	-0.683786
P	-0.287606	0.530081	0.275989
O	-1.326464	1.575153	-0.352431
O	-0.264487	0.465587	1.762317
C	2.745936	0.348526	0.570883
C	-2.296070	-1.713301	0.333153
C	4.063197	1.075382	0.305916
C	-3.358514	-2.278281	-0.604796
C	2.835040	-1.153846	0.392336
C	-1.871338	-2.662227	1.437204
C	5.169789	0.639999	1.257366
C	-2.964777	-3.540651	-1.354697
C	-1.419731	2.929338	0.141436
C	-2.865309	3.352528	0.098397
H	2.402350	0.591371	1.577584
H	-2.695421	-0.798400	0.774014
H	3.904124	2.151204	0.412014
H	4.378988	0.903113	-0.727343
H	-4.242032	-2.481880	0.007758
H	-3.651745	-1.501629	-1.314400
H	3.536192	-1.578541	1.112394
H	3.178374	-1.414739	-0.609776
H	1.875321	-1.641661	0.559470
H	-1.173277	-2.181610	2.121167
H	-1.392012	-3.560239	1.047670
H	-2.745404	-2.971139	2.015632
H	4.861999	0.739115	2.300345
H	6.054652	1.261255	1.116439
H	5.473341	-0.394570	1.095024
H	-3.782708	-3.867944	-1.997409
H	-2.735188	-4.366187	-0.680168
H	-2.096392	-3.385556	-1.998913
H	-0.803488	3.565982	-0.496389
H	-1.031137	2.996234	1.159787
H	-3.269593	3.293617	-0.913331
H	-3.481116	2.737959	0.757285
H	-2.947844	4.388662	0.431162

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	2.076692
S1	C6	1.852978
S2	P3	2.067927
S2	C7	1.859809
P3	O5	1.487906
P3	O4	1.601972
O4	C14	1.444445
C6	H16	1.091088
C6	C10	1.515566
C6	C8	1.527646
C7	H17	1.091276
C7	C9	1.525693
C7	C11	1.516505
C8	H18	1.092682
C8	H19	1.094086
C8	C12	1.522945
C9	H20	1.094202
C9	C13	1.520184
C9	H21	1.092113
C10	H24	1.089476
C10	H23	1.090950
C10	H22	1.091084
C11	H25	1.089076
C11	H26	1.089915
C11	H27	1.092702
C12	H29	1.090322
C12	H28	1.091954
C12	H30	1.090336
C13	H32	1.090509
C13	H31	1.090509
C13	H33	1.092319
C14	H35	1.092025
C14	C15	1.506864
C14	H34	1.091738
C15	H36	1.091105
C15	H38	1.091384
C15	H37	1.091351

Solvation input


CPCM Dielectric	-0.01965055Eh
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	-1683.32754437	Eh
Nuclear Repulsion	1541.51538587	Eh
Electronic Energy	-3224.84293024	Eh
One Electron Energy	-5381.17337330	Eh
Two Electron Energy	2156.33044306	Eh
Potential Energy	-3361.84092497	Eh
Kinetic Energy	1678.51338060	Eh
Virial Ratio	2.00286811
Dispersion correction	-0.016498869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.77457	-0.93869	-0.16412
y	-7.57688	7.70262	0.12573
z	4.88005	-5.04351	-0.16346
μ [Debye]			0.66991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32754437	Eh
Final Single Point Energy	-1683.34404324
CPCM Dielectric	-0.01965055	Eh
Nuclear Repulsion	1541.51538587	Eh
Dispersion correction	-0.016498869	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License