Prothiofos_CONF131_water

Title:	Prothiofos_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393959
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_CONF131_water
Cl	-1.198633	2.991127	-1.092157
Cl	-5.305551	-0.180320	0.283057
S	2.014843	-1.672978	-1.038633
S	1.478270	-0.157320	1.997645
P	1.692448	0.022119	0.097542
O	0.408664	0.634958	-0.709535
O	2.830473	1.017083	-0.407734
C	3.171340	-2.619837	0.030662
C	2.466089	-3.619638	0.926791
C	1.747911	-4.720481	0.166387
C	-0.902781	0.394932	-0.427656
C	3.283228	2.148696	0.375127
C	-1.791380	1.452920	-0.596389
C	-1.387919	-0.841294	-0.027794
C	2.285434	3.277997	0.392969
C	-3.148863	1.282356	-0.384658
C	-2.742829	-1.021863	0.197593
C	-3.611637	0.040537	0.016236
H	3.774317	-1.915354	0.602092
H	3.841230	-3.121336	-0.668765
H	3.231024	-4.060169	1.572372
H	1.772165	-3.093805	1.584833
H	2.436273	-5.273845	-0.473548
H	1.292327	-5.431693	0.854973
H	0.951426	-4.323258	-0.464314
H	3.518286	1.811458	1.385725
H	4.211600	2.452637	-0.104944
H	-0.722487	-1.684986	0.094024
H	2.026114	3.600711	-0.614598
H	1.371588	3.011593	0.923262
H	2.732925	4.126030	0.912026
H	-3.827740	2.111084	-0.527739
H	-3.107063	-1.991052	0.506932

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	1.721399
Cl2	C18	1.728964
S3	P5	2.065959
S3	C8	1.837776
S4	P5	1.920537
P5	O7	1.593850
P5	O6	1.635557
O6	C11	1.362702
O7	C12	1.448588
C8	H19	1.089224
C8	H20	1.090620
C8	C9	1.516584
C9	H21	1.093603
C9	H22	1.091352
C9	C10	1.518502
C10	H23	1.090674
C10	H25	1.090852
C10	H24	1.089738
C11	C13	1.391911
C11	C14	1.386904
C12	H26	1.091004
C12	C15	1.507061
C12	H27	1.088450
C13	C16	1.384443
C14	H28	1.081414
C14	C17	1.385347
C15	H31	1.090334
C15	H29	1.089304
C15	H30	1.089631
C16	C18	1.384554
C16	H32	1.080804
C17	C18	1.384345
C17	H33	1.080594

Solvation input


CPCM Dielectric	-0.01662662Eh
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	-2636.99523128	Eh
Nuclear Repulsion	2119.58077323	Eh
Electronic Energy	-4756.57600451	Eh
One Electron Energy	-7851.30921786	Eh
Two Electron Energy	3094.73321335	Eh
Potential Energy	-5268.01966015	Eh
Kinetic Energy	2631.02442887	Eh
Virial Ratio	2.00226938
Dispersion correction	-0.017968218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.16059	-27.79288	1.36771
y	-16.74929	16.08036	-0.66893
z	6.16530	-6.14534	0.01996
μ [Debye]			3.87030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99523128	Eh
Final Single Point Energy	-2637.0131995
CPCM Dielectric	-0.01662662	Eh
Nuclear Repulsion	2119.58077323	Eh
Dispersion correction	-0.017968218	Eh

Report data

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