Azamethiphos_CONF62_water

Title:	Azamethiphos_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387558
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_CONF62_water
Cl	-4.590278	0.875404	-1.093129
S	2.878195	-0.424907	1.123185
P	2.337727	0.705089	-0.527009
O	-0.739499	-2.470803	-0.311213
O	1.359847	-0.263180	-1.325135
O	1.327484	1.837441	-0.045304
O	1.177088	-3.218707	0.611628
O	3.566327	1.155570	-1.219793
N	0.230520	-1.193988	1.219445
N	-1.365008	0.628408	1.180499
C	-0.896227	-0.520093	0.780457
C	1.289546	-0.649310	2.014075
C	-1.485988	-1.340971	-0.167645
C	0.332696	-2.373450	0.529586
C	-2.638739	-0.967586	-0.797375
C	-3.136876	0.272018	-0.387566
C	-2.492721	1.024011	0.582325
C	0.600993	0.207745	-2.454257
C	1.796222	2.978979	0.685348
H	0.955499	0.297320	2.429490
H	1.536070	-1.313595	2.840419
H	-3.125298	-1.575778	-1.547263
H	-2.897748	1.977903	0.893506
H	-0.229474	0.832299	-2.127815
H	0.214241	-0.673551	-2.957466
H	1.228805	0.764759	-3.149560
H	2.378071	2.679615	1.557989
H	0.914030	3.519421	1.016381
H	2.399975	3.624760	0.049567

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	1.724608
S2	C12	1.835170
S2	P3	2.071747
P3	O5	1.590849
P3	O6	1.592122
P3	O8	1.480656
O4	C13	1.361755
O4	C14	1.366024
O5	C18	1.439634
O6	C19	1.434112
O7	C14	1.197576
N9	C11	1.384342
N9	C14	1.370210
N9	C12	1.431659
N10	C11	1.303397
N10	C17	1.336432
C11	C13	1.385841
C12	H21	1.088528
C12	H20	1.086400
C13	C15	1.365581
C15	H22	1.081189
C15	C16	1.397391
C16	C17	1.386044
C17	H23	1.082031
C18	H26	1.089889
C18	H24	1.089177
C18	H25	1.086038
C19	H27	1.090720
C19	H28	1.086243
C19	H29	1.088930

Solvation input


CPCM Dielectric	-0.04658144Eh
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	-2034.60335310	Eh
Nuclear Repulsion	2055.24784922	Eh
Electronic Energy	-4089.85120232	Eh
One Electron Energy	-6887.50836408	Eh
Two Electron Energy	2797.65716175	Eh
Potential Energy	-4063.75155745	Eh
Kinetic Energy	2029.14820435	Eh
Virial Ratio	2.00268839
Dispersion correction	-0.017923409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.87328	-9.71180	-2.83853
y	8.16060	-6.58716	1.57345
z	1.25473	-0.36291	0.89182
μ [Debye]			8.55507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.6033531	Eh
Final Single Point Energy	-2034.62127651
CPCM Dielectric	-0.04658144	Eh
Nuclear Repulsion	2055.24784922	Eh
Dispersion correction	-0.017923409	Eh

Report data

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