Ethoprophos_CONF909_octanol

Title:	Ethoprophos_CONF909_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383886
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF909_octanol
S	1.397486	1.008932	0.994623
S	-1.765650	0.206596	1.273376
P	-0.073773	-0.164373	0.125625
O	0.311518	-1.648130	0.585843
O	-0.232572	0.052616	-1.336376
C	2.631251	1.074686	-0.359026
C	-2.541019	1.549150	0.294884
C	3.355809	-0.232187	-0.623680
C	-3.458933	1.031039	-0.797412
C	4.446747	-0.044012	-1.667486
C	-4.091215	2.177345	-1.572870
C	-0.447626	-2.772831	0.080952
C	0.196535	-3.371024	-1.144998
H	3.331763	1.844589	-0.029037
H	2.137085	1.452344	-1.253952
H	-1.759045	2.197814	-0.102429
H	-3.097318	2.136958	1.026765
H	3.787749	-0.607624	0.305994
H	2.649523	-0.988643	-0.971534
H	-2.896727	0.389958	-1.477607
H	-4.237855	0.409131	-0.350469
H	4.956356	-0.986340	-1.871117
H	5.198554	0.672465	-1.333044
H	4.037921	0.319171	-2.611487
H	-3.335567	2.787789	-2.070190
H	-4.670469	2.833001	-0.920302
H	-4.765846	1.799497	-2.341863
H	-1.479714	-2.475532	-0.125437
H	-0.475353	-3.491688	0.899106
H	1.217332	-3.698540	-0.944794
H	-0.377367	-4.245071	-1.455846
H	0.210052	-2.670252	-1.978809

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	2.072777
S1	C6	1.832721
S2	P3	2.077835
S2	C7	1.833329
P3	O4	1.600558
P3	O5	1.486522
O4	C12	1.447815
C6	C8	1.517545
C6	H15	1.089825
C6	H14	1.091953
C7	C9	1.517931
C7	H16	1.090920
C7	H17	1.091163
C8	C10	1.521541
C8	H19	1.091819
C8	H18	1.091705
C9	C11	1.521556
C9	H21	1.092358
C9	H20	1.090745
C10	H23	1.091057
C10	H24	1.090953
C10	H22	1.090481
C11	H26	1.091451
C11	H25	1.091317
C11	H27	1.090526
C12	H28	1.093704
C12	H29	1.089449
C12	C13	1.508553
C13	H32	1.089268
C13	H30	1.090585
C13	H31	1.090847

Solvation input


CPCM Dielectric	-0.01835987Eh
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	-1604.69270317	Eh
Nuclear Repulsion	1275.71263840	Eh
Electronic Energy	-2880.40534157	Eh
One Electron Energy	-4745.73749056	Eh
Two Electron Energy	1865.33214899	Eh
Potential Energy	-3205.00527509	Eh
Kinetic Energy	1600.31257192	Eh
Virial Ratio	2.00273705
Dispersion correction	-0.013278884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.26977	-1.34011	-0.07034
y	-2.01629	1.76825	-0.24805
z	-15.12382	15.08763	-0.03618
μ [Debye]			0.66177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69270317	Eh
Final Single Point Energy	-1604.70598206
CPCM Dielectric	-0.01835987	Eh
Nuclear Repulsion	1275.7126384	Eh
Dispersion correction	-0.013278884	Eh

Report data

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