Prothiofos_CONF401_water

Title:	Prothiofos_CONF401_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393852
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_CONF401_water
Cl	-1.028799	1.828115	-2.155713
Cl	-5.203943	-1.045458	-0.377115
S	1.379821	-0.573838	-1.039835
S	1.654674	-0.277193	2.348649
P	1.384811	0.615115	0.667235
O	-0.003203	1.480833	0.549983
O	2.325321	1.855367	0.329671
C	1.459264	-2.272570	-0.366323
C	2.872351	-2.747284	-0.087675
C	2.864947	-4.166461	0.460914
C	-1.206085	0.860160	0.350628
C	3.714496	1.903668	0.719386
C	-1.813629	0.958142	-0.896661
C	-1.843945	0.178116	1.373383
C	4.602478	1.109000	-0.205754
C	-3.048315	0.376308	-1.128252
C	-3.077970	-0.412177	1.155595
C	-3.665071	-0.310585	-0.094709
H	0.986360	-2.882213	-1.138174
H	0.828681	-2.325043	0.520611
H	3.459974	-2.702537	-1.006796
H	3.347846	-2.075770	0.629207
H	2.313289	-4.223078	1.400613
H	2.401368	-4.863476	-0.238932
H	3.879691	-4.515830	0.651263
H	3.970738	2.960680	0.691049
H	3.812940	1.562294	1.751494
H	-1.383381	0.119241	2.350048
H	4.415718	0.037331	-0.139584
H	4.481820	1.420901	-1.243043
H	5.641031	1.280963	0.077269
H	-3.514017	0.457777	-2.100575
H	-3.571087	-0.940984	1.958864

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	1.719890
Cl2	C18	1.728560
S3	C8	1.829104
S3	P5	2.080318
S4	P5	1.922548
P5	O6	1.640061
P5	O7	1.592713
O6	C11	1.368175
O7	C12	1.443613
C8	C9	1.516513
C8	H20	1.089514
C8	H19	1.091355
C9	H22	1.091305
C9	H21	1.091827
C9	C10	1.521535
C10	H24	1.091109
C10	H23	1.091131
C10	H25	1.089953
C11	C14	1.384947
C11	C13	1.390841
C12	H27	1.091547
C12	H26	1.087997
C12	C15	1.508606
C13	C16	1.384419
C14	C17	1.385170
C14	H28	1.081416
C15	H29	1.089831
C15	H31	1.090076
C15	H30	1.089867
C16	H32	1.081170
C16	C18	1.385793
C17	H33	1.080760
C17	C18	1.385016

Solvation input


CPCM Dielectric	-0.01658522Eh
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	-2636.99546919	Eh
Nuclear Repulsion	2141.00741468	Eh
Electronic Energy	-4778.00288387	Eh
One Electron Energy	-7894.23391571	Eh
Two Electron Energy	3116.23103185	Eh
Potential Energy	-5268.02122600	Eh
Kinetic Energy	2631.02575680	Eh
Virial Ratio	2.00226897
Dispersion correction	-0.017956649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.28572	-35.27929	1.00643
y	-17.23663	16.29882	-0.93781
z	6.48795	-6.69024	-0.20229
μ [Debye]			3.53420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99546919	Eh
Final Single Point Energy	-2637.01342584
CPCM Dielectric	-0.01658522	Eh
Nuclear Repulsion	2141.00741468	Eh
Dispersion correction	-0.017956649	Eh

Report data

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