Quinalphos_CONF64_gas

Title:	Quinalphos_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393291
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_CONF64_gas
S	3.685842	0.067381	0.877545
P	1.987404	0.230312	0.020112
O	0.819576	-0.314490	1.043259
O	1.507845	1.675467	-0.429202
O	1.748319	-0.565087	-1.331880
N	-0.983319	0.044468	-0.339183
N	-2.598960	-1.009066	1.682728
C	-2.323690	-0.054400	-0.507646
C	-3.142058	-0.587284	0.513298
C	-0.503145	-0.367265	0.781003
C	1.932030	2.863608	0.249942
C	2.483836	-1.747659	-1.664057
C	-2.909624	0.376592	-1.712327
C	-4.532569	-0.681130	0.314304
C	-1.316301	-0.905547	1.821522
C	-4.264384	0.274525	-1.882338
C	-5.081576	-0.256404	-0.865304
C	1.257982	3.038968	1.591947
C	2.001540	-2.957512	-0.896883
H	3.018682	2.853026	0.361274
H	1.668285	3.675657	-0.426256
H	2.329074	-1.877331	-2.734430
H	3.549178	-1.578428	-1.492012
H	-2.266956	0.781861	-2.482145
H	-5.138924	-1.092594	1.109985
H	-0.864740	-1.238358	2.749770
H	-4.716440	0.605463	-2.807934
H	0.172609	3.007579	1.499535
H	1.573284	2.276102	2.303757
H	1.530715	4.008646	2.009189
H	2.216422	-2.868425	0.167969
H	0.930549	-3.109614	-1.028345
H	2.514751	-3.847368	-1.262337
H	-6.149472	-0.326929	-1.022043

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	1.909563
P2	O4	1.587556
P2	O5	1.586727
P2	O3	1.645436
O3	C10	1.349501
O4	C11	1.432777
O5	C12	1.431713
N6	C8	1.354529
N6	C10	1.286432
N7	C15	1.294293
N7	C9	1.356622
C8	C13	1.407242
C8	C9	1.412805
C9	C14	1.407809
C10	C15	1.426061
C11	H20	1.092392
C11	H21	1.089141
C11	C18	1.511975
C12	H23	1.092333
C12	H22	1.089249
C12	C19	1.511592
C13	H24	1.081612
C13	C16	1.369195
C14	H25	1.081701
C14	C17	1.368677
C15	H26	1.084580
C16	C17	1.408562
C16	H27	1.081944
C17	H34	1.081639
C18	H30	1.090298
C18	H29	1.089979
C18	H28	1.089752
C19	H32	1.089697
C19	H33	1.090315
C19	H31	1.089964

Total SCF energy

	Value	Units
Total Energy	-1541.22778773	Eh
Nuclear Repulsion	1792.92672390	Eh
Electronic Energy	-3334.15451163	Eh
One Electron Energy	-5678.70067577	Eh
Two Electron Energy	2344.54616414	Eh
Potential Energy	-3077.63986909	Eh
Kinetic Energy	1536.41208136	Eh
Virial Ratio	2.00313438
Dispersion correction	-0.015747636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.41658	0.69635	-0.72023
y	1.08948	-0.90279	0.18669
z	-3.17343	2.53144	-0.64199
μ [Debye]			2.49787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.22778773	Eh
Final Single Point Energy	-1541.24353537
Nuclear Repulsion	1792.9267239	Eh
Dispersion correction	-0.015747636	Eh

Report data

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