Azamethiphos_CONF67_water

Title:	Azamethiphos_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387555
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_CONF67_water
Cl	-5.060760	-0.307781	-2.032344
S	1.238989	1.796529	0.946876
P	2.853868	0.593028	0.425389
O	-0.884247	-2.255827	0.292720
O	2.197603	-0.370579	-0.665861
O	3.816803	1.599926	-0.339349
O	0.955334	-2.203459	1.594023
O	3.549478	-0.084272	1.542065
N	-0.415808	-0.351186	1.318204
N	-2.237341	0.965019	0.426101
C	-1.545751	-0.132772	0.554357
C	0.320265	0.644032	2.031944
C	-1.827028	-1.339592	-0.064543
C	0.003826	-1.642132	1.129821
C	-2.912370	-1.469961	-0.882133
C	-3.660952	-0.298365	-1.025066
C	-3.303088	0.873047	-0.376247
C	2.959067	-1.468357	-1.201577
C	3.416629	2.328863	-1.510930
H	-0.365561	1.270759	2.598586
H	0.995244	0.166588	2.737479
H	-3.170184	-2.394879	-1.379750
H	-3.894042	1.770401	-0.503578
H	2.285262	-2.028543	-1.843429
H	3.325766	-2.121038	-0.410066
H	3.799355	-1.104588	-1.793729
H	4.327394	2.666073	-1.997806
H	2.821370	3.199586	-1.235105
H	2.852648	1.707078	-2.205344

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	1.724575
S2	P3	2.080432
S2	C12	1.830212
P3	O6	1.589312
P3	O5	1.596887
P3	O8	1.479721
O4	C13	1.362336
O4	C14	1.366028
O5	C18	1.439422
O6	C19	1.436694
O7	C14	1.198307
N9	C14	1.370446
N9	C11	1.381281
N9	C12	1.428876
N10	C11	1.303799
N10	C17	1.337175
C11	C13	1.385124
C12	H20	1.088222
C12	H21	1.086890
C13	C15	1.365070
C15	C16	1.397656
C15	H22	1.081464
C16	C17	1.386088
C17	H23	1.081982
C18	H26	1.090438
C18	H24	1.086184
C18	H25	1.089472
C19	H28	1.090216
C19	H27	1.086394
C19	H29	1.089450

Solvation input


CPCM Dielectric	-0.04793614Eh
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	-2034.60477208	Eh
Nuclear Repulsion	1977.96842685	Eh
Electronic Energy	-4012.57319893	Eh
One Electron Energy	-6733.88080803	Eh
Two Electron Energy	2721.30760910	Eh
Potential Energy	-4063.74147946	Eh
Kinetic Energy	2029.13670738	Eh
Virial Ratio	2.00269477
Dispersion correction	-0.015010680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.50738	-18.29749	-1.79011
y	2.86333	-2.01994	0.84340
z	-3.57038	1.26794	-2.30244
μ [Debye]			7.71680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60477208	Eh
Final Single Point Energy	-2034.61978276
CPCM Dielectric	-0.04793614	Eh
Nuclear Repulsion	1977.96842685	Eh
Dispersion correction	-0.015010680	Eh

Report data

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