Azamethiphos_CONF64_octanol

Title:	Azamethiphos_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387584
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_CONF64_octanol
Cl	-4.869882	0.091749	-2.012127
S	1.278797	1.620978	1.349136
P	2.784884	0.571328	0.373669
O	-0.756836	-2.300135	-0.011133
O	1.944685	-0.231530	-0.725811
O	3.587410	1.718234	-0.382217
O	1.052677	-2.513797	1.312032
O	3.667231	-0.252518	1.224901
N	-0.284514	-0.616460	1.342416
N	-2.086139	0.852232	0.689724
C	-1.403301	-0.255256	0.621912
C	0.452997	0.234501	2.219056
C	-1.681548	-1.326789	-0.212882
C	0.123187	-1.862586	0.935807
C	-2.749594	-1.287401	-1.062897
C	-3.489367	-0.102255	-0.995510
C	-3.139645	0.921875	-0.129066
C	2.598109	-1.232600	-1.526087
C	2.993522	2.599833	-1.344914
H	-0.218352	0.709067	2.932484
H	1.180219	-0.352473	2.774768
H	-3.004243	-2.098910	-1.730866
H	-3.725796	1.831012	-0.092083
H	3.043596	-2.009404	-0.906015
H	3.366644	-0.786607	-2.158445
H	1.831415	-1.673794	-2.157306
H	2.466575	3.414592	-0.847430
H	2.307466	2.077781	-2.011836
H	3.807309	3.017401	-1.932874

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	1.725390
S2	P3	2.078846
S2	C12	1.833310
P3	O6	1.590850
P3	O5	1.599804
P3	O8	1.477110
O4	C14	1.364766
O4	C13	1.357644
O5	C18	1.438592
O6	C19	1.434122
O7	C14	1.195647
N9	C14	1.372728
N9	C11	1.378869
N9	C12	1.427079
N10	C17	1.336092
N10	C11	1.302841
C11	C13	1.386537
C12	H20	1.088532
C12	H21	1.087293
C13	C15	1.365576
C15	C16	1.398705
C15	H22	1.081469
C16	C17	1.386316
C17	H23	1.082345
C18	H24	1.089207
C18	H25	1.090611
C18	H26	1.086696
C19	H27	1.090411
C19	H29	1.087340
C19	H28	1.089952

Solvation input


CPCM Dielectric	-0.03867568Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2034.60703727	Eh
Nuclear Repulsion	1998.74508910	Eh
Electronic Energy	-4033.35212637	Eh
One Electron Energy	-6775.17613324	Eh
Two Electron Energy	2741.82400686	Eh
Potential Energy	-4063.76732430	Eh
Kinetic Energy	2029.16028703	Eh
Virial Ratio	2.00268424
Dispersion correction	-0.015624139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.31378	-16.25524	-1.94146
y	3.24424	-2.16816	1.07608
z	-3.62383	1.73532	-1.88851
μ [Debye]			7.40780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60703727	Eh
Final Single Point Energy	-2034.62266141
CPCM Dielectric	-0.03867568	Eh
Nuclear Repulsion	1998.7450891	Eh
Dispersion correction	-0.015624139	Eh

Report data

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