Azamethiphos_CONF4_gas

Title:	Azamethiphos_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387623
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H10ClN2O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Azamethiphos_CONF4_gas
Cl	-5.227940	0.908818	0.011551
S	1.684902	0.690072	-1.541858
P	2.013756	0.806744	0.512873
O	-1.059793	-1.937305	1.069218
O	3.273236	-0.155764	0.734232
O	2.563326	2.296713	0.654610
O	1.028305	-2.728537	0.728969
O	0.835885	0.530204	1.350755
N	-0.019277	-1.324097	-0.788369
N	-1.737810	0.119925	-1.672221
C	-1.239649	-0.682953	-0.777716
C	1.070364	-1.036682	-1.659779
C	-1.865483	-1.085791	0.394459
C	0.108616	-2.059555	0.375562
C	-3.115663	-0.626968	0.696950
C	-3.658569	0.247616	-0.251092
C	-2.957913	0.588073	-1.397752
C	3.475760	-0.838732	1.975176
C	3.820709	2.709682	0.132792
H	1.873886	-1.739696	-1.455209
H	0.759755	-1.138920	-2.698416
H	-3.646562	-0.902968	1.596694
H	-3.395573	1.263144	-2.121567
H	4.080148	-1.715075	1.757115
H	2.535770	-1.159109	2.418741
H	4.009791	-0.197400	2.677188
H	4.647147	2.240341	0.666590
H	3.876607	3.786957	0.265492
H	3.916346	2.482765	-0.931117

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	1.723106
S2	P3	2.084149
S2	C12	1.836639
P3	O6	1.594404
P3	O5	1.600535
P3	O8	1.471700
O4	C14	1.364289
O4	C13	1.352595
O5	C18	1.430875
O6	C19	1.422621
O7	C14	1.190908
N9	C14	1.382747
N9	C11	1.378581
N9	C12	1.424528
N10	C17	1.335345
N10	C11	1.301121
C11	C13	1.388503
C12	H20	1.087072
C12	H21	1.088897
C13	C15	1.365639
C15	C16	1.399438
C15	H22	1.080541
C16	C17	1.386239
C17	H23	1.082209
C18	H24	1.086652
C18	H26	1.090558
C18	H25	1.087645
C19	H28	1.086856
C19	H29	1.092035
C19	H27	1.090056

Total SCF energy

	Value	Units
Total Energy	-2034.58289975	Eh
Nuclear Repulsion	2011.14473205	Eh
Electronic Energy	-4045.72763180	Eh
One Electron Energy	-6800.51371880	Eh
Two Electron Energy	2754.78608700	Eh
Potential Energy	-4063.80885800	Eh
Kinetic Energy	2029.22595825	Eh
Virial Ratio	2.00263989
Dispersion correction	-0.015591346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.22494	-22.12246	1.10248
y	0.74184	-0.50629	0.23556
z	1.64220	-2.17083	-0.52863
μ [Debye]			3.16491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.58289975	Eh
Final Single Point Energy	-2034.5984911
Nuclear Repulsion	2011.14473205	Eh
Dispersion correction	-0.015591346	Eh

Report data

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