Prothiofos_CONF560_water

Title:	Prothiofos_CONF560_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393807
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_CONF560_water
Cl	-0.980772	2.824082	0.324472
Cl	-5.046190	0.138908	-1.928823
S	1.227840	-2.170888	0.808575
S	2.553971	0.676585	2.158808
P	1.289418	-0.101264	0.943336
O	-0.244787	0.207420	1.429363
O	1.341244	0.381638	-0.575876
C	3.011350	-2.588917	0.857951
C	3.751067	-2.391998	-0.450062
C	3.219802	-3.236878	-1.593315
C	-1.338495	0.167615	0.603866
C	1.948872	1.624459	-1.009078
C	-1.803895	1.342918	0.024407
C	-2.031665	-1.013956	0.401320
C	3.314473	1.373322	-1.591970
C	-2.945373	1.342334	-0.759715
C	-3.175086	-1.031449	-0.379958
C	-3.617390	0.147428	-0.957109
H	3.017961	-3.638856	1.156087
H	3.460765	-2.017837	1.670173
H	3.751650	-1.336422	-0.725571
H	4.794986	-2.652610	-0.255979
H	2.195624	-2.967659	-1.852340
H	3.829011	-3.105705	-2.487494
H	3.231261	-4.297541	-1.337874
H	1.270441	2.033049	-1.755889
H	2.004078	2.329237	-0.179494
H	-1.697409	-1.926495	0.876869
H	4.008157	0.994670	-0.841873
H	3.274711	0.669868	-2.423517
H	3.712941	2.315370	-1.970102
H	-3.301217	2.261699	-1.203484
H	-3.712613	-1.957448	-0.526917

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	1.720877
Cl2	C18	1.727938
S3	P5	2.074921
S3	C8	1.832510
S4	P5	1.918728
P5	O7	1.594956
P5	O6	1.638686
O6	C11	1.370849
O7	C12	1.449648
C8	H20	1.089867
C8	C9	1.515538
C8	H19	1.091467
C9	H22	1.093322
C9	C10	1.517594
C9	H21	1.090938
C10	H25	1.091049
C10	H23	1.090190
C10	H24	1.089907
C11	C13	1.390578
C11	C14	1.384781
C12	C15	1.505888
C12	H27	1.089940
C12	H26	1.088550
C13	C16	1.384854
C14	H28	1.081943
C14	C17	1.384960
C15	H29	1.089596
C15	H31	1.090511
C15	H30	1.089908
C16	H32	1.081105
C16	C18	1.385053
C17	C18	1.385095
C17	H33	1.080743

Solvation input


CPCM Dielectric	-0.01860972Eh
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	-2636.99500184	Eh
Nuclear Repulsion	2141.74247534	Eh
Electronic Energy	-4778.73747718	Eh
One Electron Energy	-7895.42729545	Eh
Two Electron Energy	3116.68981827	Eh
Potential Energy	-5268.00997807	Eh
Kinetic Energy	2631.01497624	Eh
Virial Ratio	2.00227290
Dispersion correction	-0.018697761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.86572	-34.30919	0.55652
y	-16.27263	15.34873	-0.92390
z	-10.21694	8.68100	-1.53594
μ [Debye]			4.77047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99500184	Eh
Final Single Point Energy	-2637.0136996
CPCM Dielectric	-0.01860972	Eh
Nuclear Repulsion	2141.74247534	Eh
Dispersion correction	-0.018697761	Eh

Report data

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