Quinalphos_CONF16_gas

Title:	Quinalphos_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393308
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_CONF16_gas
S	1.521866	2.268248	0.519790
P	1.803877	0.574296	-0.317858
O	0.622266	0.034874	-1.328980
O	2.969951	0.460623	-1.391329
O	2.083140	-0.680492	0.618718
N	-0.901190	-0.225864	0.357844
N	-2.792042	-0.890784	-1.584233
C	-2.174544	-0.526252	0.711898
C	-3.130254	-0.867506	-0.270485
C	-0.616036	-0.252777	-0.898320
C	3.981716	1.465571	-1.541675
C	1.781248	-0.709621	2.021513
C	-2.551621	-0.501087	2.066599
C	-4.445118	-1.186013	0.117909
C	-1.574539	-0.587876	-1.899534
C	-3.838143	-0.810722	2.419206
C	-4.790671	-1.157637	1.442034
C	3.578817	2.502636	-2.563487
C	1.264696	-2.080253	2.381983
H	4.195976	1.938057	-0.580880
H	4.874461	0.926287	-1.856823
H	2.700841	-0.480866	2.563306
H	1.049252	0.059870	2.266641
H	-1.811601	-0.227529	2.806801
H	-5.158965	-1.446253	-0.652003
H	-1.289062	-0.597843	-2.945535
H	-4.129479	-0.787305	3.460814
H	4.399793	3.202887	-2.718195
H	3.342031	2.043512	-3.522205
H	2.714240	3.070378	-2.223146
H	0.327206	-2.293527	1.870929
H	1.982484	-2.860539	2.131622
H	1.081277	-2.127280	3.455947
H	-5.800554	-1.399908	1.744217

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	1.910669
P2	O5	1.590489
P2	O4	1.589022
P2	O3	1.646071
O3	C10	1.342238
O4	C11	1.433943
O5	C12	1.435208
N6	C8	1.355366
N6	C10	1.288404
N7	C9	1.356784
N7	C15	1.293631
C8	C13	1.406426
C8	C9	1.412414
C9	C14	1.407538
C10	C15	1.425990
C11	H21	1.089559
C11	H20	1.091915
C11	C18	1.510606
C12	H23	1.089964
C12	C19	1.508442
C12	H22	1.091568
C13	H24	1.081833
C13	C16	1.369432
C14	C17	1.368766
C14	H25	1.081696
C15	H26	1.084304
C16	H27	1.081837
C16	C17	1.408022
C17	H34	1.081607
C18	H30	1.088878
C18	H28	1.090086
C18	H29	1.089037
C19	H32	1.089379
C19	H33	1.090529
C19	H31	1.088829

Total SCF energy

	Value	Units
Total Energy	-1541.23006858	Eh
Nuclear Repulsion	1786.49253860	Eh
Electronic Energy	-3327.72260718	Eh
One Electron Energy	-5665.86117802	Eh
Two Electron Energy	2338.13857084	Eh
Potential Energy	-3077.64531580	Eh
Kinetic Energy	1536.41524722	Eh
Virial Ratio	2.00313380
Dispersion correction	-0.015780295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.27443	-6.11013	0.16430
y	-2.14151	1.66736	-0.47415
z	5.24181	-4.79733	0.44448
μ [Debye]			1.70391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.23006858	Eh
Final Single Point Energy	-1541.24584888
Nuclear Repulsion	1786.4925386	Eh
Dispersion correction	-0.015780295	Eh

Report data

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