Quinalphos_CONF22_gas

Title:	Quinalphos_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393301
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Quinalphos_CONF22_gas
S	1.544531	1.918537	1.440123
P	1.828788	0.709234	0.003302
O	0.623135	0.624125	-1.128105
O	3.014250	1.107291	-0.968276
O	2.107685	-0.825761	0.331992
N	-0.888855	-0.340074	0.290764
N	-2.867520	0.213357	-1.602779
C	-2.179925	-0.679496	0.523641
C	-3.180597	-0.399539	-0.433875
C	-0.629665	0.247398	-0.826208
C	3.396928	0.360883	-2.133296
C	1.895887	-1.402432	1.628525
C	-2.533092	-1.315005	1.727798
C	-4.516313	-0.756612	-0.171591
C	-1.629586	0.533912	-1.799916
C	-3.839659	-1.652472	1.960010
C	-4.838064	-1.372541	1.007305
C	3.127979	1.172506	-3.377845
C	3.176471	-1.402730	2.429358
H	4.462363	0.154744	-2.025839
H	2.884192	-0.601872	-2.178409
H	1.107143	-0.861916	2.152513
H	1.540865	-2.415938	1.442234
H	-1.757804	-1.518805	2.453998
H	-5.264062	-0.529243	-0.919243
H	-1.361792	1.030206	-2.726430
H	-4.112632	-2.138081	2.887356
H	3.641526	2.132224	-3.340205
H	3.489049	0.632340	-4.253364
H	2.063249	1.356845	-3.509736
H	3.504959	-0.385371	2.639556
H	3.011242	-1.904291	3.383532
H	3.975964	-1.928772	1.908406
H	-5.863970	-1.645775	1.213460

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.899387
P2	O4	1.583582
P2	O5	1.594375
P2	O3	1.655574
O3	C10	1.342599
O4	C11	1.435562
O5	C12	1.434714
N6	C8	1.355102
N6	C10	1.288382
N7	C15	1.293870
N7	C9	1.356464
C8	C9	1.412996
C8	C13	1.406625
C9	C14	1.407278
C10	C15	1.424795
C11	C18	1.509956
C11	H21	1.091710
C11	H20	1.090501
C12	H23	1.089926
C12	C19	1.510374
C12	H22	1.090339
C13	C16	1.369279
C13	H24	1.081653
C14	C17	1.368462
C14	H25	1.081577
C15	H26	1.084643
C16	H27	1.081804
C16	C17	1.408127
C17	H34	1.081499
C18	H28	1.089131
C18	H29	1.090268
C18	H30	1.088589
C19	H33	1.089633
C19	H31	1.089544
C19	H32	1.090556

Total SCF energy

	Value	Units
Total Energy	-1541.22942625	Eh
Nuclear Repulsion	1781.19253467	Eh
Electronic Energy	-3322.42196092	Eh
One Electron Energy	-5655.20791638	Eh
Two Electron Energy	2332.78595546	Eh
Potential Energy	-3077.64361517	Eh
Kinetic Energy	1536.41418892	Eh
Virial Ratio	2.00313408
Dispersion correction	-0.015628772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.30881	-8.26927	0.03953
y	-9.09608	7.71954	-1.37654
z	-1.12643	0.72777	-0.39866
μ [Debye]			3.64404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.22942625	Eh
Final Single Point Energy	-1541.24505502
Nuclear Repulsion	1781.19253467	Eh
Dispersion correction	-0.015628772	Eh

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