Azamethiphos_CONF58_water

Title:	Azamethiphos_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387559
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_CONF58_water
Cl	-5.100776	-1.256497	-1.919736
S	1.268437	1.883374	-0.183749
P	2.860636	0.595802	0.177924
O	-1.035022	-1.825618	1.207622
O	2.323928	-0.789888	-0.389315
O	3.914069	1.045604	-0.927798
O	0.769402	-1.148882	2.375847
O	3.349385	0.585380	1.575884
N	-0.537544	0.331396	1.156697
N	-2.309332	1.045867	-0.325916
C	-1.644981	0.150664	0.350353
C	0.223076	1.536376	1.278937
C	-1.943062	-1.200846	0.407297
C	-0.152162	-0.884910	1.657019
C	-3.008781	-1.711860	-0.276057
C	-3.726856	-0.759532	-1.004092
C	-3.359326	0.576887	-1.007645
C	3.020114	-2.014149	-0.087861
C	4.765029	2.181445	-0.704399
H	-0.453207	2.384441	1.363319
H	0.828430	1.501577	2.180789
H	-3.275638	-2.759481	-0.258584
H	-3.928900	1.298772	-1.577584
H	3.228365	-2.105349	0.976882
H	3.952669	-2.070381	-0.647775
H	2.365284	-2.824598	-0.393995
H	5.571155	2.116531	-1.429756
H	5.187283	2.174957	0.299390
H	4.214825	3.108859	-0.862198

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	1.724249
S2	P3	2.079362
S2	C12	1.831021
P3	O6	1.592063
P3	O8	1.480971
P3	O5	1.590582
O4	C14	1.366137
O4	C13	1.362130
O5	C18	1.440265
O6	C19	1.436724
O7	C14	1.198197
N9	C11	1.381764
N9	C12	1.430197
N9	C14	1.370490
N10	C11	1.303875
N10	C17	1.336856
C11	C13	1.385162
C12	H20	1.087977
C12	H21	1.086739
C13	C15	1.365234
C15	H22	1.081216
C15	C16	1.397353
C16	C17	1.386040
C17	H23	1.081833
C18	H24	1.088744
C18	H26	1.085978
C18	H25	1.089185
C19	H27	1.086368
C19	H29	1.089826
C19	H28	1.089005

Solvation input


CPCM Dielectric	-0.04261362Eh
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	-2034.60532886	Eh
Nuclear Repulsion	1963.95582613	Eh
Electronic Energy	-3998.56115499	Eh
One Electron Energy	-6706.41116799	Eh
Two Electron Energy	2707.85001300	Eh
Potential Energy	-4063.75708674	Eh
Kinetic Energy	2029.15175788	Eh
Virial Ratio	2.00268761
Dispersion correction	-0.014558631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.84949	-21.60081	-0.75132
y	3.79814	-3.47000	0.32814
z	1.89731	-3.22559	-1.32828
μ [Debye]			3.96754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60532886	Eh
Final Single Point Energy	-2034.61988749
CPCM Dielectric	-0.04261362	Eh
Nuclear Repulsion	1963.95582613	Eh
Dispersion correction	-0.014558631	Eh

Report data

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