Prothiofos_CONF35_water

Title:	Prothiofos_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393868
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_CONF35_water
Cl	-0.907894	2.610697	-0.434421
Cl	-5.390310	-0.260078	0.258707
S	2.914600	-1.290416	-0.437267
S	0.989673	0.296337	1.893039
P	1.538736	0.179175	0.057004
O	0.320286	-0.030371	-1.014661
O	2.199555	1.452113	-0.642455
C	2.603577	-2.567097	0.834438
C	1.293669	-3.315564	0.683802
C	1.120713	-4.011085	-0.653884
C	-1.001181	-0.074635	-0.668096
C	3.302553	2.154750	-0.030099
C	-1.709180	1.088868	-0.387600
C	-1.657782	-1.293433	-0.658275
C	3.325971	3.558355	-0.574994
C	-3.063195	1.038732	-0.098928
C	-3.011683	-1.359932	-0.377365
C	-3.699887	-0.191364	-0.094835
H	2.683714	-2.089136	1.810306
H	3.454777	-3.242171	0.727600
H	1.267070	-4.054072	1.489837
H	0.458148	-2.637752	0.872577
H	1.944031	-4.699732	-0.851645
H	0.195839	-4.587724	-0.672452
H	1.079891	-3.297394	-1.477606
H	3.177035	2.163587	1.054804
H	4.227679	1.623671	-0.260222
H	-1.107754	-2.196375	-0.888160
H	4.161326	4.097830	-0.129000
H	3.460604	3.569107	-1.656385
H	2.409886	4.095486	-0.329457
H	-3.607053	1.948003	0.116782
H	-3.516422	-2.315572	-0.376886

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	1.720528
Cl2	C18	1.728364
S3	P5	2.072921
S3	C8	1.828629
S4	P5	1.919954
P5	O7	1.595712
P5	O6	1.636153
O6	C11	1.366873
O7	C12	1.444051
C8	H20	1.091641
C8	H19	1.089581
C8	C9	1.516164
C9	C10	1.517586
C9	H21	1.093524
C9	H22	1.092319
C10	H23	1.091420
C10	H24	1.090068
C10	H25	1.090660
C11	C13	1.390568
C11	C14	1.384446
C12	H27	1.091265
C12	H26	1.092176
C12	C15	1.505844
C13	C16	1.385353
C14	C17	1.384334
C14	H28	1.081981
C15	H30	1.089793
C15	H31	1.089959
C15	H29	1.089845
C16	C18	1.385110
C16	H32	1.081243
C17	C18	1.385279
C17	H33	1.080745

Solvation input


CPCM Dielectric	-0.01863375Eh
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	-2636.99674297	Eh
Nuclear Repulsion	2153.31677630	Eh
Electronic Energy	-4790.31351927	Eh
One Electron Energy	-7919.04232992	Eh
Two Electron Energy	3128.72881065	Eh
Potential Energy	-5268.02645114	Eh
Kinetic Energy	2631.02970816	Eh
Virial Ratio	2.00226795
Dispersion correction	-0.018590943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.63387	-25.56095	1.07292
y	-14.42137	13.29679	-1.12458
z	-0.13717	0.01096	-0.12621
μ [Debye]			3.96371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99674297	Eh
Final Single Point Energy	-2637.01533391
CPCM Dielectric	-0.01863375	Eh
Nuclear Repulsion	2153.3167763	Eh
Dispersion correction	-0.018590943	Eh

Report data

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