Ethoprophos_CONF1110_water

Title:	Ethoprophos_CONF1110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383868
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_CONF1110_water
S	1.784957	-0.237570	1.173713
S	-1.249425	0.898383	1.243781
P	0.001229	-0.295914	0.113377
O	-0.554459	-1.764697	0.422795
O	0.114244	0.057476	-1.329847
C	2.745946	0.977471	0.193811
C	-2.805993	0.800000	0.272958
C	3.522614	0.333972	-0.938816
C	-2.920233	1.871549	-0.794003
C	4.344742	1.366467	-1.694198
C	-4.249134	1.765240	-1.526835
C	-0.028777	-2.899907	-0.306731
C	-0.913338	-3.247752	-1.476429
H	3.420070	1.438419	0.917217
H	2.076594	1.761853	-0.160294
H	-3.595690	0.905644	1.018459
H	-2.901530	-0.203168	-0.144687
H	4.178069	-0.439095	-0.532774
H	2.833646	-0.165064	-1.621512
H	-2.827799	2.855930	-0.331334
H	-2.096154	1.777623	-1.502345
H	3.708282	2.130443	-2.143198
H	4.914466	0.897107	-2.496184
H	5.054473	1.869327	-1.035961
H	-5.091027	1.861080	-0.839789
H	-4.346127	0.806404	-2.037995
H	-4.343824	2.550757	-2.276617
H	0.007297	-3.713893	0.415410
H	0.996948	-2.705382	-0.630015
H	-1.932341	-3.463207	-1.155043
H	-0.941062	-2.445943	-2.213487
H	-0.522052	-4.139533	-1.966534

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	2.075910
S1	C6	1.833039
S2	C7	1.837139
S2	P3	2.065985
P3	O5	1.490152
P3	O4	1.600579
O4	C12	1.448189
C6	C8	1.516624
C6	H14	1.090978
C6	H15	1.090265
C7	H17	1.090826
C7	C9	1.516468
C7	H16	1.091125
C8	C10	1.520705
C8	H18	1.091844
C8	H19	1.090774
C9	H20	1.091610
C9	C11	1.521290
C9	H21	1.090723
C10	H24	1.090808
C10	H23	1.089984
C10	H22	1.091028
C11	H25	1.090872
C11	H27	1.090035
C11	H26	1.090898
C12	H28	1.088743
C12	H29	1.092916
C12	C13	1.507195
C13	H30	1.089989
C13	H32	1.090221
C13	H31	1.089459

Solvation input


CPCM Dielectric	-0.02351960Eh
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	-1604.68205519	Eh
Nuclear Repulsion	1268.12897035	Eh
Electronic Energy	-2872.81102554	Eh
One Electron Energy	-4730.70205056	Eh
Two Electron Energy	1857.89102503	Eh
Potential Energy	-3205.00868100	Eh
Kinetic Energy	1600.32662582	Eh
Virial Ratio	2.00272159
Dispersion correction	-0.012869483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.69901	1.65119	-0.04781
y	1.84724	-2.28940	-0.44216
z	-15.83127	15.88040	0.04913
μ [Debye]			1.13730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68205519	Eh
Final Single Point Energy	-1604.69492467
CPCM Dielectric	-0.0235196	Eh
Nuclear Repulsion	1268.12897035	Eh
Dispersion correction	-0.012869483	Eh

Report data

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