Quinalphos_CONF21_water

Title:	Quinalphos_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393250
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_CONF21_water
S	1.868652	0.241337	1.973146
P	1.797331	-0.365794	0.158090
O	0.581074	-1.365148	-0.277078
O	1.704032	0.725027	-0.993302
O	2.937429	-1.380084	-0.298369
N	-1.112274	0.129046	0.130096
N	-2.906101	-1.846893	-0.693605
C	-2.448086	0.370452	0.125352
C	-3.355374	-0.629376	-0.288028
C	-0.728461	-1.035107	-0.256809
C	2.102876	2.105697	-0.844473
C	4.237628	-1.421929	0.324765
C	-2.933079	1.625521	0.534424
C	-4.736404	-0.360439	-0.279766
C	-1.627113	-2.052638	-0.680995
C	-4.282832	1.863820	0.533775
C	-5.190073	0.866905	0.126507
C	0.918977	2.992905	-0.555895
C	5.088557	-0.226494	-0.024445
H	2.860733	2.198437	-0.065109
H	2.568359	2.370240	-1.792716
H	4.117100	-1.517508	1.404961
H	4.688616	-2.340046	-0.046068
H	-2.228127	2.386486	0.843891
H	-5.421425	-1.135898	-0.596439
H	-1.248767	-3.015995	-1.001987
H	-4.658946	2.827740	0.849316
H	1.251087	4.031392	-0.558717
H	0.144795	2.890492	-1.316175
H	0.484790	2.781691	0.420211
H	5.222842	-0.127887	-1.101386
H	4.670438	0.703493	0.363418
H	6.073185	-0.353493	0.426978
H	-6.251225	1.075522	0.135532

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	1.915234
P2	O3	1.633206
P2	O5	1.592785
P2	O4	1.588804
O3	C10	1.350637
O4	C11	1.444810
O5	C12	1.442416
N6	C8	1.357458
N6	C10	1.285403
N7	C9	1.359664
N7	C15	1.295492
C8	C13	1.406327
C8	C9	1.411988
C9	C14	1.406997
C10	C15	1.422279
C11	H21	1.088955
C11	H20	1.091034
C11	C18	1.507326
C12	H22	1.091094
C12	C19	1.508341
C12	H23	1.088047
C13	C16	1.370628
C13	H24	1.082495
C14	H25	1.082068
C14	C17	1.370126
C15	H26	1.083623
C16	H27	1.081744
C16	C17	1.408117
C17	H34	1.081502
C18	H28	1.090303
C18	H29	1.089895
C18	H30	1.088996
C19	H31	1.089751
C19	H33	1.090598
C19	H32	1.090934

Solvation input


CPCM Dielectric	-0.02390405Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.24021618	Eh
Nuclear Repulsion	1781.04711650	Eh
Electronic Energy	-3322.28733268	Eh
One Electron Energy	-5655.98840225	Eh
Two Electron Energy	2333.70106957	Eh
Potential Energy	-3077.61896482	Eh
Kinetic Energy	1536.37874864	Eh
Virial Ratio	2.00316424
Dispersion correction	-0.016004163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.92580	-9.21791	0.70789
y	12.17076	-11.11656	1.05421
z	-2.91556	2.17372	-0.74184
μ [Debye]			3.73807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24021618	Eh
Final Single Point Energy	-1541.25622034
CPCM Dielectric	-0.02390405	Eh
Nuclear Repulsion	1781.0471165	Eh
Dispersion correction	-0.016004163	Eh

Report data

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