Prothiofos_CONF568_water

Title:	Prothiofos_CONF568_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393806
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_CONF568_water
Cl	-0.646483	1.792976	-2.243615
Cl	-5.140161	1.760408	0.690940
S	2.751158	-1.408515	-0.979967
S	1.168341	-0.896771	2.036914
P	1.375715	-0.408247	0.187743
O	0.023134	-0.623174	-0.719988
O	1.805582	1.093221	-0.121410
C	2.362564	-3.155265	-0.554587
C	3.215955	-3.699124	0.574597
C	4.697334	-3.757108	0.245816
C	-1.176815	-0.066109	-0.361810
C	1.937223	2.122767	0.884979
C	-1.614492	1.083643	-1.010140
C	-1.978836	-0.658804	0.599884
C	0.622227	2.797228	1.178463
C	-2.836810	1.651837	-0.690599
C	-3.204297	-0.103505	0.928381
C	-3.615407	1.053048	0.285766
H	2.536921	-3.704595	-1.480736
H	1.298151	-3.235641	-0.335793
H	3.046555	-3.108404	1.476380
H	2.848643	-4.706035	0.791496
H	5.106882	-2.765340	0.047286
H	5.262400	-4.180434	1.076254
H	4.884737	-4.376669	-0.632779
H	2.370874	1.695024	1.789723
H	2.655197	2.826697	0.468369
H	-1.650027	-1.567148	1.085067
H	-0.105989	2.102047	1.597835
H	0.790039	3.585085	1.913734
H	0.196775	3.258687	0.288217
H	-3.170656	2.545916	-1.198504
H	-3.825139	-0.572875	1.678519

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	1.720946
Cl2	C18	1.728988
S3	P5	2.062990
S3	C8	1.839318
S4	P5	1.923823
P5	O7	1.592095
P5	O6	1.643060
O6	C11	1.370580
O7	C12	1.445722
C8	H19	1.090833
C8	H20	1.089636
C8	C9	1.516283
C9	H21	1.091265
C9	C10	1.518533
C9	H22	1.093542
C10	H24	1.090015
C10	H25	1.091286
C10	H23	1.091214
C11	C14	1.385417
C11	C13	1.390620
C12	H26	1.090678
C12	H27	1.088379
C12	C15	1.506733
C13	C16	1.385284
C14	C17	1.384927
C14	H28	1.081021
C15	H30	1.090643
C15	H29	1.090618
C15	H31	1.089262
C16	H32	1.081110
C16	C18	1.384937
C17	H33	1.080953
C17	C18	1.385489

Solvation input


CPCM Dielectric	-0.01647089Eh
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	-2636.99466137	Eh
Nuclear Repulsion	2139.38833879	Eh
Electronic Energy	-4776.38300016	Eh
One Electron Energy	-7890.93829297	Eh
Two Electron Energy	3114.55529280	Eh
Potential Energy	-5268.01411830	Eh
Kinetic Energy	2631.01945692	Eh
Virial Ratio	2.00227106
Dispersion correction	-0.018850607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.45219	-27.26489	0.18730
y	-15.83585	15.45500	-0.38085
z	9.76271	-9.56574	0.19697
μ [Debye]			1.18929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99466137	Eh
Final Single Point Energy	-2637.01351198
CPCM Dielectric	-0.01647089	Eh
Nuclear Repulsion	2139.38833879	Eh
Dispersion correction	-0.018850607	Eh

Report data

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