Azamethiphos_CONF58_gas

Title:	Azamethiphos_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387615
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_CONF58_gas
Cl	-5.199882	-1.017825	-1.954302
S	1.237451	1.746227	-0.230079
P	2.925101	0.597864	0.192490
O	-1.149356	-1.922088	1.109558
O	2.481221	-0.852052	-0.296110
O	3.908935	1.056259	-0.982799
O	0.696887	-1.372955	2.292901
O	3.437611	0.724448	1.566466
N	-0.542705	0.209798	1.134611
N	-2.280041	1.068496	-0.296330
C	-1.660452	0.114544	0.336635
C	0.265647	1.380824	1.274570
C	-2.022487	-1.226399	0.345933
C	-0.207112	-1.046470	1.594862
C	-3.120497	-1.644674	-0.351315
C	-3.796157	-0.628287	-1.036709
C	-3.355910	0.685424	-0.988214
C	3.191335	-2.006272	0.161851
C	4.666261	2.253840	-0.843757
H	-0.381604	2.242167	1.426487
H	0.926800	1.271463	2.131996
H	-3.447775	-2.674271	-0.379312
H	-3.889751	1.457163	-1.527104
H	3.310429	-1.996619	1.243501
H	4.168884	-2.073584	-0.316943
H	2.595860	-2.869267	-0.123405
H	5.325780	2.309420	-1.705325
H	5.262239	2.246520	0.068171
H	4.018686	3.132151	-0.838292

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	1.721674
S2	P3	2.084578
S2	C12	1.828084
P3	O6	1.599800
P3	O8	1.471904
P3	O5	1.593115
O4	C14	1.374791
O4	C13	1.352577
O5	C18	1.430459
O6	C19	1.423754
O7	C14	1.187883
N9	C11	1.376662
N9	C12	1.429798
N9	C14	1.379370
N10	C11	1.301753
N10	C17	1.335268
C11	C13	1.388987
C12	H20	1.088083
C12	H21	1.088238
C13	C15	1.366285
C15	C16	1.399759
C15	H22	1.080724
C16	C17	1.386364
C17	H23	1.082114
C18	H24	1.088229
C18	H26	1.086610
C18	H25	1.090585
C19	H27	1.086441
C19	H29	1.091244
C19	H28	1.089429

Total SCF energy

	Value	Units
Total Energy	-2034.58529900	Eh
Nuclear Repulsion	1957.18930092	Eh
Electronic Energy	-3991.77459992	Eh
One Electron Energy	-6692.20939784	Eh
Two Electron Energy	2700.43479793	Eh
Potential Energy	-4063.83633343	Eh
Kinetic Energy	2029.25103443	Eh
Virial Ratio	2.00262869
Dispersion correction	-0.014406227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.19502	-21.46840	-0.27338
y	3.69685	-3.50892	0.18792
z	2.36510	-3.12126	-0.75616
μ [Debye]			2.09884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.585299	Eh
Final Single Point Energy	-2034.59970522
Nuclear Repulsion	1957.18930092	Eh
Dispersion correction	-0.014406227	Eh

Report data

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