Prothiofos_CONF498_water

Title:	Prothiofos_CONF498_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393821
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_CONF498_water
Cl	-1.010150	1.583877	-2.271645
Cl	-5.097667	-1.216265	-0.204447
S	1.429979	-0.705280	-0.882798
S	1.803859	0.111418	2.416663
P	1.438207	0.715525	0.628048
O	0.029584	1.538186	0.456969
O	2.362353	1.865699	0.032445
C	0.936282	-2.254948	-0.034198
C	1.933702	-3.368077	-0.304931
C	3.316020	-3.113973	0.271604
C	-1.154512	0.863741	0.320117
C	3.736143	2.034563	0.449761
C	-1.763256	0.817633	-0.929889
C	-1.769086	0.260938	1.405286
C	4.644656	0.942059	-0.056789
C	-2.980179	0.178975	-1.098943
C	-2.985603	-0.383697	1.250382
C	-3.577246	-0.420183	-0.001475
H	-0.056317	-2.510414	-0.401888
H	0.860420	-2.053086	1.034572
H	1.509628	-4.273679	0.136756
H	2.000515	-3.558624	-1.378633
H	3.963913	-3.975909	0.112235
H	3.795767	-2.253254	-0.196071
H	3.270394	-2.925946	1.345081
H	4.025198	3.001129	0.042515
H	3.772293	2.102167	1.538135
H	-1.304481	0.308284	2.380938
H	4.413600	-0.025954	0.388466
H	4.599840	0.848335	-1.141267
H	5.669997	1.191950	0.216539
H	-3.448691	0.152191	-2.072995
H	-3.462039	-0.847464	2.102588

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	1.718897
Cl2	C18	1.728185
S3	P5	2.073984
S3	C8	1.834483
S4	P5	1.922964
P5	O7	1.591128
P5	O6	1.640201
O6	C11	1.369558
O7	C12	1.445672
C8	H19	1.088904
C8	H20	1.090308
C8	C9	1.518947
C9	H21	1.093179
C9	H22	1.092524
C9	C10	1.519133
C10	H25	1.090774
C10	H24	1.090740
C10	H23	1.089999
C11	C14	1.385159
C11	C13	1.391118
C12	H26	1.087958
C12	H27	1.091071
C12	C15	1.508494
C13	C16	1.384689
C14	H28	1.081664
C14	C17	1.385447
C15	H30	1.089443
C15	H31	1.090173
C15	H29	1.090270
C16	H32	1.081202
C16	C18	1.385610
C17	C18	1.385106
C17	H33	1.080891

Solvation input


CPCM Dielectric	-0.01652335Eh
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	-2636.99398138	Eh
Nuclear Repulsion	2159.12451789	Eh
Electronic Energy	-4796.11849926	Eh
One Electron Energy	-7930.39821094	Eh
Two Electron Energy	3134.27971168	Eh
Potential Energy	-5268.02563647	Eh
Kinetic Energy	2631.03165509	Eh
Virial Ratio	2.00226616
Dispersion correction	-0.018926054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.51754	-33.89193	0.62561
y	-15.03931	14.02986	-1.00945
z	6.33324	-6.46169	-0.12845
μ [Debye]			3.03624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99398138	Eh
Final Single Point Energy	-2637.01290743
CPCM Dielectric	-0.01652335	Eh
Nuclear Repulsion	2159.12451789	Eh
Dispersion correction	-0.018926054	Eh

Report data

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