Quinalphos_CONF5_gas

Title:	Quinalphos_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393293
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_CONF5_gas
S	1.329938	2.315160	0.008190
P	1.609771	0.521544	-0.581871
O	0.406596	-0.174722	-1.455013
O	2.719839	0.275467	-1.693297
O	1.961382	-0.573059	0.518690
N	-1.059426	-0.233624	0.299031
N	-3.004316	-1.132903	-1.493320
C	-2.321444	-0.488823	0.722994
C	-3.304122	-0.945294	-0.183254
C	-0.813872	-0.413682	-0.952413
C	3.867117	1.121706	-1.817233
C	1.669616	-0.435015	1.915048
C	-2.660706	-0.296213	2.074205
C	-4.608499	-1.205232	0.276565
C	-1.796954	-0.872484	-1.877401
C	-3.937734	-0.552821	2.497026
C	-4.917567	-1.011018	1.595812
C	4.863927	0.922332	-0.697834
C	2.957345	-0.373547	2.700908
H	4.304294	0.854553	-2.778440
H	3.547687	2.165070	-1.868032
H	1.064511	0.455497	2.089211
H	1.073229	-1.303539	2.194617
H	-1.899543	0.062367	2.753908
H	-5.343620	-1.553674	-0.436244
H	-1.539220	-1.012983	-2.921356
H	-4.200568	-0.399439	3.535179
H	4.470484	1.277777	0.254298
H	5.141121	-0.125738	-0.591498
H	5.768509	1.492101	-0.911946
H	3.520067	0.529474	2.465449
H	2.734428	-0.356723	3.768056
H	3.589991	-1.238384	2.503718
H	-5.919710	-1.207232	1.952193

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	1.908805
P2	O4	1.589991
P2	O5	1.591547
P2	O3	1.641583
O3	C10	1.341362
O4	C11	1.430988
O5	C12	1.433178
N6	C10	1.287956
N6	C8	1.355567
N7	C9	1.356965
N7	C15	1.293468
C8	C13	1.406403
C8	C9	1.412553
C9	C14	1.407267
C10	C15	1.425676
C11	H20	1.089226
C11	H21	1.092348
C11	C18	1.512096
C12	H23	1.090032
C12	C19	1.509835
C12	H22	1.090640
C13	C16	1.369462
C13	H24	1.081640
C14	C17	1.368815
C14	H25	1.081624
C15	H26	1.084439
C16	H27	1.081836
C16	C17	1.407908
C17	H34	1.081572
C18	H30	1.090298
C18	H28	1.089814
C18	H29	1.089309
C19	H31	1.089745
C19	H33	1.089526
C19	H32	1.090312

Total SCF energy

	Value	Units
Total Energy	-1541.23082296	Eh
Nuclear Repulsion	1781.14098235	Eh
Electronic Energy	-3322.37180530	Eh
One Electron Energy	-5655.11946475	Eh
Two Electron Energy	2332.74765945	Eh
Potential Energy	-3077.65442806	Eh
Kinetic Energy	1536.42360510	Eh
Virial Ratio	2.00312884
Dispersion correction	-0.015885306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.82329	-13.41793	0.40536
y	-1.26973	0.77912	-0.49061
z	11.26863	-10.57101	0.69762
μ [Debye]			2.40020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.23082296	Eh
Final Single Point Energy	-1541.24670826
Nuclear Repulsion	1781.14098235	Eh
Dispersion correction	-0.015885306	Eh

Report data

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