Prothiofos_CONF209_water

Title:	Prothiofos_CONF209_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393917
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_CONF209_water
Cl	-1.075800	2.962814	-0.809966
Cl	-5.614799	0.337901	0.355875
S	1.611051	-2.111392	-0.927377
S	0.982553	-0.313160	1.931879
P	1.318998	-0.301073	0.040828
O	0.108636	0.326796	-0.867102
O	2.518992	0.594129	-0.499123
C	2.295856	-3.197007	0.380264
C	3.808889	-3.298503	0.384150
C	4.531216	-2.000704	0.698091
C	-1.212732	0.286979	-0.533825
C	2.740713	1.937453	0.002341
C	-1.910534	1.489324	-0.501255
C	-1.881382	-0.897748	-0.270999
C	3.936325	1.957495	0.917249
C	-3.269527	1.512820	-0.235544
C	-3.237354	-0.888497	0.009386
C	-3.918990	0.317249	0.021608
H	1.845502	-4.167648	0.172994
H	1.903877	-2.856836	1.339953
H	4.060539	-4.050514	1.137102
H	4.152469	-3.698829	-0.571906
H	5.600062	-2.177846	0.818046
H	4.415080	-1.270889	-0.102521
H	4.164353	-1.550767	1.622079
H	2.902041	2.555553	-0.879371
H	1.850774	2.311607	0.511328
H	-1.352155	-1.840975	-0.302924
H	3.770391	1.347893	1.804884
H	4.834243	1.604457	0.410478
H	4.117322	2.982283	1.242612
H	-3.805818	2.451348	-0.223707
H	-3.749610	-1.818718	0.210402

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	1.721411
Cl2	C18	1.728563
S3	P5	2.073637
S3	C8	1.832333
S4	P5	1.920785
P5	O6	1.638149
P5	O7	1.591515
O6	C11	1.363331
O7	C12	1.450912
C8	C9	1.516438
C8	H20	1.091039
C8	H19	1.089919
C9	H22	1.091948
C9	C10	1.518090
C9	H21	1.093520
C10	H24	1.089540
C10	H23	1.090046
C10	H25	1.091231
C11	C13	1.390547
C11	C14	1.385550
C12	H27	1.091353
C12	H26	1.088802
C12	C15	1.505638
C13	C16	1.384925
C14	H28	1.082025
C14	C17	1.384688
C15	H30	1.089821
C15	H31	1.090326
C15	H29	1.089516
C16	C18	1.384673
C16	H32	1.081010
C17	H33	1.080798
C17	C18	1.385136

Solvation input


CPCM Dielectric	-0.01600975Eh
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	-2636.99627303	Eh
Nuclear Repulsion	2120.16669007	Eh
Electronic Energy	-4757.16296310	Eh
One Electron Energy	-7852.60462203	Eh
Two Electron Energy	3095.44165894	Eh
Potential Energy	-5268.02161757	Eh
Kinetic Energy	2631.02534454	Eh
Virial Ratio	2.00226943
Dispersion correction	-0.018688164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.73974	-39.66024	1.07950
y	-13.65924	12.88860	-0.77064
z	6.86773	-6.97434	-0.10662
μ [Debye]			3.38220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99627303	Eh
Final Single Point Energy	-2637.01496119
CPCM Dielectric	-0.01600975	Eh
Nuclear Repulsion	2120.16669007	Eh
Dispersion correction	-0.018688164	Eh

Report data

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