Prothiofos_CONF540_water

Title:	Prothiofos_CONF540_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393812
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_CONF540_water
Cl	-1.584572	-0.743003	2.182688
Cl	-5.017435	0.109502	-1.861881
S	1.077961	-1.300257	-0.312818
S	2.735208	0.767029	1.878059
P	1.484662	0.593692	0.434277
O	0.051501	1.258350	0.840456
O	1.788139	1.417059	-0.903597
C	1.545343	-2.424804	1.058112
C	2.703903	-3.327388	0.672107
C	4.004236	-2.596699	0.390288
C	-1.112047	0.979318	0.169876
C	2.985212	1.158644	-1.672263
C	-1.997924	0.058247	0.717597
C	-1.434379	1.624473	-1.011368
C	3.269470	2.361840	-2.529963
C	-3.207082	-0.213213	0.100649
C	-2.638376	1.359376	-1.643496
C	-3.511261	0.442399	-1.081731
H	0.652904	-3.003819	1.289406
H	1.787646	-1.819508	1.931609
H	2.844548	-4.021331	1.505465
H	2.421667	-3.941210	-0.186356
H	3.913884	-1.924391	-0.463988
H	4.319552	-1.999844	1.246698
H	4.801636	-3.305187	0.165376
H	3.820200	0.959703	-0.996593
H	2.822323	0.269733	-2.283032
H	-0.755057	2.350262	-1.436535
H	4.160015	2.165421	-3.126265
H	2.449090	2.569887	-3.216590
H	3.458591	3.249590	-1.927701
H	-3.891849	-0.928679	0.534419
H	-2.885761	1.868075	-2.564486

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	1.720277
Cl2	C18	1.728587
S3	C8	1.833712
S3	P5	2.076198
S4	P5	1.917920
P5	O6	1.631166
P5	O7	1.599981
O6	C11	1.371634
O7	C12	1.445894
C8	H20	1.089996
C8	H19	1.088670
C8	C9	1.518525
C9	C10	1.517957
C9	H21	1.093537
C9	H22	1.092425
C10	H24	1.090458
C10	H23	1.090848
C10	H25	1.090132
C11	C14	1.384002
C11	C13	1.390377
C12	H26	1.092388
C12	C15	1.504703
C12	H27	1.090749
C13	C16	1.384333
C14	C17	1.385450
C14	H28	1.081210
C15	H31	1.089305
C15	H29	1.089599
C15	H30	1.089846
C16	C18	1.385776
C16	H32	1.081182
C17	C18	1.385047
C17	H33	1.080831

Solvation input


CPCM Dielectric	-0.01819642Eh
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	-2636.99638513	Eh
Nuclear Repulsion	2146.30859584	Eh
Electronic Energy	-4783.30498097	Eh
One Electron Energy	-7904.64078399	Eh
Two Electron Energy	3121.33580302	Eh
Potential Energy	-5268.01729829	Eh
Kinetic Energy	2631.02091316	Eh
Virial Ratio	2.00227116
Dispersion correction	-0.018350262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.48913	-35.13700	0.35213
y	-6.88814	6.01816	-0.86998
z	-9.99764	8.26331	-1.73433
μ [Debye]			5.01241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99638513	Eh
Final Single Point Energy	-2637.01473539
CPCM Dielectric	-0.01819642	Eh
Nuclear Repulsion	2146.30859584	Eh
Dispersion correction	-0.018350262	Eh

Report data

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