Quinalphos_CONF23_gas

Title:	Quinalphos_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393300
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_CONF23_gas
S	1.340659	2.368404	0.838044
P	1.657508	0.876096	-0.292078
O	0.444640	0.476396	-1.343821
O	2.809581	1.090170	-1.358615
O	2.007354	-0.532636	0.373633
N	-0.998356	-0.174962	0.307603
N	-2.968140	-0.442574	-1.654034
C	-2.251735	-0.568799	0.639323
C	-3.247509	-0.708124	-0.353408
C	-0.770300	0.074900	-0.935573
C	3.315007	0.061039	-2.221394
C	1.874632	-0.783338	1.780356
C	-2.569512	-0.841718	1.982158
C	-4.541229	-1.125810	0.011317
C	-1.768171	-0.056225	-1.945471
C	-3.836001	-1.243725	2.312519
C	-4.827898	-1.389420	1.323400
C	4.680272	-0.388188	-1.757539
C	3.161127	-0.479817	2.511179
H	2.627877	-0.785799	-2.279741
H	3.367165	0.504681	-3.215961
H	1.047870	-0.197953	2.183746
H	1.610450	-1.837487	1.861011
H	-1.799377	-0.719734	2.731910
H	-5.286491	-1.227093	-0.766181
H	-1.530376	0.166376	-2.979985
H	-4.081949	-1.450608	3.345573
H	5.370129	0.452448	-1.694466
H	4.627988	-0.867453	-0.781101
H	5.090958	-1.108232	-2.465962
H	3.056755	-0.747975	3.563065
H	3.998120	-1.046916	2.103730
H	3.398579	0.582277	2.459617
H	-5.821374	-1.709114	1.607515

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	1.898566
P2	O4	1.584488
P2	O5	1.596900
P2	O3	1.654380
O3	C10	1.343110
O4	C11	1.434905
O5	C12	1.435039
N6	C10	1.288382
N6	C8	1.355029
N7	C9	1.356537
N7	C15	1.293880
C8	C9	1.412973
C8	C13	1.406653
C9	C14	1.407550
C10	C15	1.425775
C11	H21	1.090276
C11	C18	1.510270
C11	H20	1.092102
C12	C19	1.510396
C12	H23	1.089737
C12	H22	1.090383
C13	C16	1.369212
C13	H24	1.081719
C14	C17	1.368660
C14	H25	1.081747
C15	H26	1.084581
C16	H27	1.081893
C16	C17	1.408348
C17	H34	1.081628
C18	H28	1.089289
C18	H29	1.088972
C18	H30	1.090408
C19	H33	1.089535
C19	H31	1.090535
C19	H32	1.090034

Total SCF energy

	Value	Units
Total Energy	-1541.22933255	Eh
Nuclear Repulsion	1781.19068415	Eh
Electronic Energy	-3322.42001671	Eh
One Electron Energy	-5655.20287754	Eh
Two Electron Energy	2332.78286083	Eh
Potential Energy	-3077.63577900	Eh
Kinetic Energy	1536.40644644	Eh
Virial Ratio	2.00313907
Dispersion correction	-0.015826178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.83386	-12.59022	0.24364
y	-10.71957	9.23415	-1.48542
z	5.17956	-5.11166	0.06790
μ [Debye]			3.82997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.22933255	Eh
Final Single Point Energy	-1541.24515873
Nuclear Repulsion	1781.19068415	Eh
Dispersion correction	-0.015826178	Eh

Report data

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