Azamethiphos_CONF47_octanol

Title:	Azamethiphos_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387596
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_CONF47_octanol
Cl	-5.167293	0.947483	-0.959827
S	1.192992	0.035479	2.158709
P	2.398277	0.978654	0.756542
O	-0.531362	-1.073393	-1.981991
O	3.467533	-0.074781	0.215961
O	1.426132	1.118964	-0.495429
O	1.482202	-1.949045	-1.486148
O	2.950418	2.213757	1.348837
N	-0.048463	-1.363903	0.157884
N	-2.097433	-0.480551	1.082866
C	-1.305482	-0.799759	0.098817
C	0.737324	-1.538664	1.336646
C	-1.585354	-0.632211	-1.249093
C	0.432804	-1.508200	-1.119948
C	-2.775424	-0.097175	-1.651536
C	-3.629863	0.252000	-0.601209
C	-3.268957	0.051342	0.722555
C	4.632984	-0.364146	0.997569
C	1.900120	1.616384	-1.759129
H	0.168472	-2.084164	2.088245
H	1.624957	-2.118254	1.097084
H	-3.036625	0.048675	-2.690851
H	-3.944557	0.327551	1.521958
H	4.365480	-0.809570	1.957026
H	5.225621	0.533921	1.169690
H	5.221939	-1.077929	0.428037
H	2.535751	2.492682	-1.629901
H	1.020557	1.901369	-2.330486
H	2.446032	0.843388	-2.297846

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	1.725107
S2	P3	2.075660
S2	C12	1.833398
P3	O6	1.591284
P3	O8	1.476873
P3	O5	1.595388
O4	C14	1.364475
O4	C13	1.357454
O5	C18	1.432801
O6	C19	1.438412
O7	C14	1.195693
N9	C11	1.379074
N9	C12	1.427404
N9	C14	1.373060
N10	C17	1.336115
N10	C11	1.302856
C11	C13	1.386817
C12	H20	1.089066
C12	H21	1.086833
C13	C15	1.365463
C15	C16	1.398276
C15	H22	1.081515
C16	C17	1.386675
C17	H23	1.082484
C18	H25	1.089664
C18	H24	1.091109
C18	H26	1.086610
C19	H28	1.086875
C19	H29	1.088925
C19	H27	1.090241

Solvation input


CPCM Dielectric	-0.03504581Eh
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	-2034.60882127	Eh
Nuclear Repulsion	2009.79783521	Eh
Electronic Energy	-4044.40665648	Eh
One Electron Energy	-6797.34147342	Eh
Two Electron Energy	2752.93481694	Eh
Potential Energy	-4063.77735972	Eh
Kinetic Energy	2029.16853845	Eh
Virial Ratio	2.00268104
Dispersion correction	-0.016165050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.59682	-20.11800	-0.52118
y	-2.24955	0.93430	-1.31525
z	-0.08306	-0.59528	-0.67833
μ [Debye]			3.98799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60882127	Eh
Final Single Point Energy	-2034.62498632
CPCM Dielectric	-0.03504581	Eh
Nuclear Repulsion	2009.79783521	Eh
Dispersion correction	-0.016165050	Eh

Report data

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