Azamethiphos_CONF31_gas

Title:	Azamethiphos_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387629
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_CONF31_gas
Cl	-4.852312	1.206434	-1.202971
S	1.377261	0.558524	2.159138
P	2.479371	0.921570	0.435346
O	-0.606900	-1.711603	-1.402298
O	3.300483	-0.427117	0.273233
O	1.439592	0.798545	-0.790940
O	1.299601	-2.626840	-0.613941
O	3.182110	2.207608	0.522689
N	-0.063692	-1.286254	0.706213
N	-1.932833	0.142201	1.244651
C	-1.234444	-0.610897	0.443748
C	0.744164	-1.138701	1.876362
C	-1.548291	-0.894885	-0.879937
C	0.341500	-1.946226	-0.439124
C	-2.666930	-0.358121	-1.452020
C	-3.420148	0.461777	-0.603692
C	-3.031483	0.680617	0.709574
C	4.018029	-0.736420	-0.922957
C	0.617875	1.922726	-1.095629
H	0.151283	-1.353286	2.764750
H	1.567336	-1.845742	1.819261
H	-2.955062	-0.544070	-2.477010
H	-3.627215	1.312942	1.355056
H	4.563152	-1.655342	-0.727692
H	4.725636	0.055414	-1.169854
H	3.338890	-0.900421	-1.757604
H	0.036461	1.661624	-1.976484
H	1.218612	2.806980	-1.306783
H	-0.065545	2.145901	-0.272667

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	1.721843
S2	P3	2.077958
S2	C12	1.833398
P3	O8	1.468116
P3	O6	1.612468
P3	O5	1.587281
O4	C14	1.371938
O4	C13	1.351335
O5	C18	1.428780
O6	C19	1.425425
O7	C14	1.188173
N9	C14	1.382585
N9	C11	1.376828
N9	C12	1.429564
N10	C17	1.335377
N10	C11	1.302440
C11	C13	1.389709
C12	H21	1.086637
C12	H20	1.089398
C13	C15	1.366290
C15	H22	1.080834
C15	C16	1.399725
C16	C17	1.386946
C17	H23	1.082302
C18	H25	1.090260
C18	H24	1.086142
C18	H26	1.088468
C19	H28	1.089668
C19	H29	1.092765
C19	H27	1.087254

Total SCF energy

	Value	Units
Total Energy	-2034.58361983	Eh
Nuclear Repulsion	2041.35684680	Eh
Electronic Energy	-4075.94046663	Eh
One Electron Energy	-6859.88167686	Eh
Two Electron Energy	2783.94121023	Eh
Potential Energy	-4063.81967398	Eh
Kinetic Energy	2029.23605415	Eh
Virial Ratio	2.00263526
Dispersion correction	-0.017824389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.91632	-13.97068	-1.05436
y	-1.25017	0.67425	-0.57592
z	-2.44045	1.90054	-0.53991
μ [Debye]			3.34789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.58361983	Eh
Final Single Point Energy	-2034.60144422
Nuclear Repulsion	2041.3568468	Eh
Dispersion correction	-0.017824389	Eh

Report data

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