Ethoprophos_CONF462_water

Title:	Ethoprophos_CONF462_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383842
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF462_water
S	1.717674	-0.759456	0.994071
S	-0.939844	1.090013	1.317459
P	-0.100150	-0.351921	0.083362
O	-0.920744	-1.689478	0.400393
O	-0.052907	0.043833	-1.351516
C	2.647500	0.757614	0.551412
C	-2.088217	1.908653	0.149800
C	3.303325	0.690188	-0.815753
C	-3.262403	1.052726	-0.287552
C	4.093675	1.958175	-1.103194
C	-4.210562	1.850579	-1.169801
C	-1.136619	-2.694028	-0.619238
C	0.117380	-3.455449	-0.971467
H	3.396623	0.857509	1.338134
H	1.978923	1.615928	0.641941
H	-1.512313	2.274194	-0.699759
H	-2.434855	2.783765	0.702908
H	3.963467	-0.178187	-0.859202
H	2.543638	0.547613	-1.584606
H	-2.907474	0.178189	-0.836858
H	-3.791145	0.680756	0.591866
H	4.562225	1.908520	-2.086136
H	4.884591	2.111647	-0.367434
H	3.450883	2.839697	-1.088562
H	-3.708710	2.207622	-2.070466
H	-4.606631	2.719956	-0.642755
H	-5.056976	1.239769	-1.483845
H	-1.574944	-2.227576	-1.502691
H	-1.884424	-3.359045	-0.191424
H	-0.144532	-4.255348	-1.664711
H	0.859140	-2.825975	-1.463277
H	0.572175	-3.911141	-0.092229

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	2.073634
S1	C6	1.833582
S2	P3	2.075393
S2	C7	1.830945
P3	O5	1.489204
P3	O4	1.600919
O4	C12	1.447539
C6	C8	1.517825
C6	H14	1.090915
C6	H15	1.091739
C7	H16	1.089512
C7	H17	1.091745
C7	C9	1.517432
C8	C10	1.521534
C8	H18	1.091673
C8	H19	1.090223
C9	H21	1.091470
C9	H20	1.092029
C9	C11	1.521163
C10	H23	1.091075
C10	H22	1.090037
C10	H24	1.091090
C11	H25	1.091115
C11	H27	1.090013
C11	H26	1.091084
C12	H28	1.090961
C12	H29	1.088340
C12	C13	1.508755
C13	H32	1.089749
C13	H31	1.090102
C13	H30	1.090424

Solvation input


CPCM Dielectric	-0.02287643Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1604.68173588	Eh
Nuclear Repulsion	1281.94980608	Eh
Electronic Energy	-2886.63154196	Eh
One Electron Energy	-4758.35765768	Eh
Two Electron Energy	1871.72611572	Eh
Potential Energy	-3205.00898220	Eh
Kinetic Energy	1600.32724632	Eh
Virial Ratio	2.00272100
Dispersion correction	-0.013422811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15892	0.93740	-0.22151
y	4.92494	-4.81844	0.10650
z	-12.46338	12.50860	0.04522
μ [Debye]			0.63522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68173588	Eh
Final Single Point Energy	-1604.69515869
CPCM Dielectric	-0.02287643	Eh
Nuclear Repulsion	1281.94980608	Eh
Dispersion correction	-0.013422811	Eh

Report data

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