Quinalphos_CONF8_gas

Title:	Quinalphos_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393289
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_CONF8_gas
S	1.450886	2.031892	0.469186
P	1.746075	0.330288	-0.350251
O	0.532769	-0.184513	-1.342935
O	2.938606	0.206113	-1.391536
O	2.038996	-0.932709	0.559742
N	-0.990213	-0.393618	0.350707
N	-2.975016	-0.659250	-1.598055
C	-2.288044	-0.556511	0.706007
C	-3.291855	-0.690649	-0.279593
C	-0.727966	-0.354737	-0.910708
C	3.276816	1.291591	-2.267873
C	1.905625	-0.904156	1.988848
C	-2.645692	-0.587810	2.066212
C	-4.634393	-0.854916	0.110271
C	-1.731114	-0.492239	-1.913457
C	-3.959019	-0.745010	2.420495
C	-4.959959	-0.880518	1.439363
C	4.499511	2.018215	-1.760467
C	3.199973	-0.488882	2.647543
H	3.456450	0.841369	-3.244221
H	2.438504	1.985059	-2.369647
H	1.088285	-0.240244	2.273560
H	1.625561	-1.919386	2.267129
H	-1.867231	-0.476675	2.808886
H	-5.385183	-0.955323	-0.661913
H	-1.461418	-0.460949	-2.963402
H	-4.235722	-0.763694	3.466237
H	5.344501	1.339907	-1.645097
H	4.784977	2.795539	-2.469843
H	4.297691	2.493146	-0.801123
H	3.452258	0.541592	2.399145
H	3.096293	-0.554891	3.731083
H	4.025103	-1.134107	2.348125
H	-5.990856	-1.002874	1.742858

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	1.911562
P2	O5	1.583999
P2	O4	1.588025
P2	O3	1.650016
O3	C10	1.343596
O4	C11	1.435484
O5	C12	1.435600
N6	C8	1.355410
N6	C10	1.288974
N7	C9	1.356361
N7	C15	1.294088
C8	C13	1.406787
C8	C9	1.413166
C9	C14	1.407617
C10	C15	1.425033
C11	C18	1.510108
C11	H20	1.090057
C11	H21	1.092714
C12	H23	1.089297
C12	C19	1.510519
C12	H22	1.090818
C13	H24	1.081627
C13	C16	1.369327
C14	C17	1.368625
C14	H25	1.081682
C15	H26	1.084481
C16	C17	1.408142
C16	H27	1.081892
C17	H34	1.081586
C18	H28	1.089688
C18	H30	1.089326
C18	H29	1.090384
C19	H31	1.089599
C19	H33	1.089406
C19	H32	1.090489

Total SCF energy

	Value	Units
Total Energy	-1541.23099518	Eh
Nuclear Repulsion	1777.02409404	Eh
Electronic Energy	-3318.25508922	Eh
One Electron Energy	-5646.97960096	Eh
Two Electron Energy	2328.72451175	Eh
Potential Energy	-3077.64311610	Eh
Kinetic Energy	1536.41212092	Eh
Virial Ratio	2.00313645
Dispersion correction	-0.015209529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.70606	-11.58106	0.12500
y	1.53759	-1.87534	-0.33775
z	6.27964	-6.02019	0.25945
μ [Debye]			1.12821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.23099518	Eh
Final Single Point Energy	-1541.2462047
Nuclear Repulsion	1777.02409404	Eh
Dispersion correction	-0.015209529	Eh

Report data

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