Quinalphos_CONF3_gas

Title:	Quinalphos_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393299
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_CONF3_gas
S	1.343711	2.318727	0.027378
P	1.608280	0.519891	-0.553937
O	0.404526	-0.167700	-1.432378
O	2.723602	0.258082	-1.656267
O	1.938582	-0.573773	0.554029
N	-1.069866	-0.225984	0.314995
N	-3.006535	-1.123692	-1.487382
C	-2.334026	-0.481311	0.732596
C	-3.312493	-0.937047	-0.178648
C	-0.818288	-0.405949	-0.935307
C	3.872698	1.100168	-1.789844
C	1.652223	-0.417113	1.949430
C	-2.679768	-0.289553	2.082311
C	-4.619312	-1.196255	0.274512
C	-1.797140	-0.863794	-1.865300
C	-3.958903	-0.546045	2.498751
C	-4.934758	-1.002466	1.592319
C	4.870497	0.907591	-0.670295
C	2.941986	-0.329039	2.729802
H	4.307559	0.823274	-2.749343
H	3.556169	2.143935	-1.849223
H	1.037351	0.468667	2.113069
H	1.067149	-1.288435	2.243865
H	-1.921517	0.067399	2.766157
H	-5.351070	-1.544400	-0.441926
H	-1.534777	-1.003226	-2.908264
H	-4.227103	-0.392275	3.535494
H	5.774905	1.476141	-0.888488
H	4.477567	1.268801	0.279885
H	5.147788	-0.139832	-0.557848
H	3.584253	-1.188959	2.542295
H	3.492915	0.577475	2.479643
H	2.722623	-0.299561	3.797513
H	-5.938860	-1.197850	1.943589

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	1.908857
P2	O4	1.589849
P2	O5	1.591474
P2	O3	1.641178
O3	C10	1.341311
O4	C11	1.430865
O5	C12	1.433069
N6	C10	1.287996
N6	C8	1.355612
N7	C9	1.356920
N7	C15	1.293447
C8	C13	1.406428
C8	C9	1.412607
C9	C14	1.407238
C10	C15	1.425714
C11	H20	1.089226
C11	H21	1.092321
C11	C18	1.511978
C12	H23	1.090048
C12	C19	1.510042
C12	H22	1.090620
C13	C16	1.369451
C13	H24	1.081668
C14	C17	1.368823
C14	H25	1.081646
C15	H26	1.084458
C16	H27	1.081856
C16	C17	1.407918
C17	H34	1.081567
C18	H28	1.090326
C18	H29	1.089820
C18	H30	1.089325
C19	H32	1.089894
C19	H31	1.089554
C19	H33	1.090411

Total SCF energy

	Value	Units
Total Energy	-1541.23084472	Eh
Nuclear Repulsion	1780.95446654	Eh
Electronic Energy	-3322.18531126	Eh
One Electron Energy	-5654.74586264	Eh
Two Electron Energy	2332.56055138	Eh
Potential Energy	-3077.65402858	Eh
Kinetic Energy	1536.42318386	Eh
Virial Ratio	2.00312913
Dispersion correction	-0.015880751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.78567	-13.38496	0.40071
y	-1.20333	0.71653	-0.48680
z	11.27568	-10.58128	0.69440
μ [Debye]			2.38406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.23084472	Eh
Final Single Point Energy	-1541.24672547
Nuclear Repulsion	1780.95446654	Eh
Dispersion correction	-0.015880751	Eh

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