Prothiofos_CONF95_water

Title:	Prothiofos_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393757
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF95_water
Cl	-0.776933	0.534902	-2.615598
Cl	-4.777434	-1.652888	0.216882
S	2.096229	-0.533154	-0.754637
S	1.555823	0.572078	2.412221
P	1.536807	0.995294	0.536673
O	0.105597	1.575589	-0.017491
O	2.356749	2.262982	0.029796
C	1.955764	-2.033521	0.283713
C	0.546780	-2.586222	0.382373
C	-0.016912	-3.068588	-0.943081
C	-1.035217	0.823252	0.055888
C	3.786440	2.292083	-0.174570
C	-1.551328	0.255564	-1.104725
C	-1.707799	0.656413	1.256425
C	4.593836	1.983658	1.061296
C	-2.706262	-0.509203	-1.063175
C	-2.863344	-0.103521	1.312397
C	-3.342492	-0.691305	0.153207
H	2.377047	-1.806191	1.262027
H	2.623192	-2.746628	-0.204024
H	0.585990	-3.421286	1.087189
H	-0.113061	-1.840442	0.832073
H	-0.060073	-2.267744	-1.682531
H	0.594152	-3.870608	-1.360905
H	-1.029047	-3.453721	-0.818060
H	4.041999	1.610484	-0.987607
H	3.982301	3.305713	-0.518242
H	-1.331456	1.128580	2.152656
H	4.504387	0.942557	1.368943
H	5.643554	2.171955	0.834044
H	4.311962	2.620452	1.898888
H	-3.098367	-0.950879	-1.968692
H	-3.379240	-0.230623	2.253647

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.720597
Cl2	C18	1.728512
S3	P5	2.077640
S3	C8	1.830028
S4	P5	1.922798
P5	O7	1.592565
P5	O6	1.640793
O6	C11	1.368522
O7	C12	1.444517
C8	C9	1.516723
C8	H20	1.091728
C8	H19	1.089154
C9	H21	1.093451
C9	H22	1.092615
C9	C10	1.518965
C10	H25	1.090126
C10	H23	1.090871
C10	H24	1.091427
C11	C14	1.386179
C11	C13	1.391281
C12	H27	1.088080
C12	H26	1.091291
C12	C15	1.508104
C13	C16	1.385809
C14	H28	1.080651
C14	C17	1.384166
C15	H30	1.090416
C15	H31	1.089275
C15	H29	1.089284
C16	H32	1.081104
C16	C18	1.384751
C17	H33	1.080859
C17	C18	1.385206

Solvation input


CPCM Dielectric	-0.01666054Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2636.99350271	Eh
Nuclear Repulsion	2194.72821112	Eh
Electronic Energy	-4831.72171383	Eh
One Electron Energy	-8001.62329976	Eh
Two Electron Energy	3169.90158593	Eh
Potential Energy	-5268.01437831	Eh
Kinetic Energy	2631.02087560	Eh
Virial Ratio	2.00227008
Dispersion correction	-0.020695614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.48553	-23.43665	1.04887
y	-7.87475	7.04446	-0.83029
z	6.47135	-6.71175	-0.24040
μ [Debye]			3.45470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99350271	Eh
Final Single Point Energy	-2637.01419832
CPCM Dielectric	-0.01666054	Eh
Nuclear Repulsion	2194.72821112	Eh
Dispersion correction	-0.020695614	Eh

Report data

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