Quinalphos_CONF18_gas

Title:	Quinalphos_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393306
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_CONF18_gas
S	1.949974	0.482863	1.820700
P	1.911668	-0.051586	-0.013034
O	0.747287	-1.123096	-0.447804
O	1.748317	1.052224	-1.140074
O	3.167779	-0.871555	-0.543903
N	-1.010912	0.273102	0.009531
N	-2.718575	-1.872769	-0.522286
C	-2.354531	0.422806	0.099928
C	-3.218808	-0.661432	-0.172492
C	-0.572750	-0.889371	-0.325819
C	2.035423	2.439355	-0.909928
C	3.929186	-1.750239	0.293348
C	-2.898329	1.668413	0.464403
C	-4.612009	-0.482284	-0.080348
C	-1.432261	-1.993662	-0.596056
C	-4.256875	1.817624	0.547022
C	-5.119627	0.738806	0.272454
C	0.791422	3.203959	-0.524935
C	5.243918	-1.107587	0.665338
H	2.803015	2.545730	-0.139958
H	2.451020	2.805045	-1.848682
H	3.367167	-2.014585	1.192077
H	4.082208	-2.661155	-0.286135
H	-2.222810	2.486269	0.675819
H	-5.254074	-1.326194	-0.293992
H	-1.015642	-2.955504	-0.874580
H	-4.676358	2.774385	0.828370
H	1.032824	4.264108	-0.438995
H	0.008940	3.092077	-1.274414
H	0.405802	2.859615	0.432907
H	5.849927	-1.810324	1.237690
H	5.808750	-0.820340	-0.221122
H	5.081356	-0.222952	1.279941
H	-6.189559	0.880701	0.343715

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	1.910414
P2	O3	1.641019
P2	O4	1.585969
P2	O5	1.591222
O3	C10	1.346107
O4	C11	1.435106
O5	C12	1.432765
N6	C8	1.354952
N6	C10	1.286775
N7	C15	1.294087
N7	C9	1.356439
C8	C13	1.407159
C8	C9	1.413067
C9	C14	1.407691
C10	C15	1.425218
C11	C18	1.510092
C11	H21	1.089821
C11	H20	1.092413
C12	C19	1.509933
C12	H23	1.090406
C12	H22	1.092455
C13	C16	1.369210
C13	H24	1.081624
C14	H25	1.081700
C14	C17	1.368651
C15	H26	1.084568
C16	H27	1.081903
C16	C17	1.408395
C17	H34	1.081650
C18	H28	1.090677
C18	H29	1.089272
C18	H30	1.088456
C19	H33	1.089377
C19	H31	1.090263
C19	H32	1.089659

Total SCF energy

	Value	Units
Total Energy	-1541.22982059	Eh
Nuclear Repulsion	1779.84449456	Eh
Electronic Energy	-3321.07431515	Eh
One Electron Energy	-5652.67782188	Eh
Two Electron Energy	2331.60350672	Eh
Potential Energy	-3077.64120999	Eh
Kinetic Energy	1536.41138940	Eh
Virial Ratio	2.00313616
Dispersion correction	-0.015632091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.14424	-7.96319	0.18104
y	8.08632	-7.73744	0.34889
z	-0.12437	-0.22637	-0.35074
μ [Debye]			1.33902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.22982059	Eh
Final Single Point Energy	-1541.24545268
Nuclear Repulsion	1779.84449456	Eh
Dispersion correction	-0.015632091	Eh

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