Azamethiphos_CONF68_water

Title:	Azamethiphos_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387554
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H10ClN2O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Azamethiphos_CONF68_water
Cl	-4.532427	-0.580246	-2.489821
S	1.240803	2.008748	0.876926
P	2.811812	0.696847	0.516038
O	-0.740089	-2.133938	0.651994
O	2.084782	-0.436022	-0.343542
O	3.756924	1.517112	-0.462865
O	0.892247	-1.876198	2.183825
O	3.542457	0.227904	1.714046
N	-0.410012	-0.096824	1.456575
N	-2.084885	1.054360	0.148852
C	-1.416984	-0.003925	0.515726
C	0.267789	1.005353	2.063752
C	-1.613173	-1.288246	0.035365
C	0.024126	-1.396569	1.511269
C	-2.570885	-1.545004	-0.903631
C	-3.289558	-0.415424	-1.306058
C	-3.027517	0.837218	-0.773762
C	2.780214	-1.656019	-0.660666
C	3.384697	1.893553	-1.797740
H	-0.454662	1.697781	2.491971
H	0.903155	0.644068	2.868494
H	-2.758616	-2.531914	-1.303685
H	-3.596104	1.698680	-1.098562
H	2.101289	-2.248074	-1.267372
H	3.034198	-2.209409	0.241788
H	3.686546	-1.454990	-1.232314
H	4.264010	2.347344	-2.246547
H	2.575958	2.625071	-1.790988
H	3.087780	1.028196	-2.388713

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	C16	1.724292
S2	P3	2.078315
S2	C12	1.833607
P3	O6	1.588812
P3	O5	1.597136
P3	O8	1.479518
O4	C14	1.366049
O4	C13	1.362975
O5	C18	1.439648
O6	C19	1.436020
O7	C14	1.198336
N9	C11	1.381238
N9	C12	1.429291
N9	C14	1.371424
N10	C11	1.304092
N10	C17	1.336758
C11	C13	1.385178
C12	H20	1.088468
C12	H21	1.087118
C13	C15	1.365595
C15	C16	1.397995
C15	H22	1.081331
C16	C17	1.386043
C17	H23	1.082083
C18	H26	1.090244
C18	H24	1.086076
C18	H25	1.088656
C19	H28	1.090515
C19	H27	1.086529
C19	H29	1.089152

Solvation input


CPCM Dielectric	-0.04788090Eh
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
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2034.60482464	Eh
Nuclear Repulsion	1998.60117897	Eh
Electronic Energy	-4033.20600361	Eh
One Electron Energy	-6774.97275969	Eh
Two Electron Energy	2741.76675609	Eh
Potential Energy	-4063.74142500	Eh
Kinetic Energy	2029.13660036	Eh
Virial Ratio	2.00269485
Dispersion correction	-0.015669064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.02078	-16.77944	-1.75865
y	1.42026	-1.11223	0.30803
z	-2.82123	0.21357	-2.60766
μ [Debye]			8.03290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60482464	Eh
Final Single Point Energy	-2034.6204937
CPCM Dielectric	-0.0478809	Eh
Nuclear Repulsion	1998.60117897	Eh
Dispersion correction	-0.015669064	Eh

Report data

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