Quinalphos_CONF68_water

Title:	Quinalphos_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393239
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_CONF68_water
S	1.801426	0.218669	1.727415
P	1.978600	0.070769	-0.175357
O	0.592783	0.240092	-1.016444
O	2.907972	1.127992	-0.905450
O	2.476357	-1.302087	-0.792848
N	-1.581188	0.750931	-0.777616
N	-2.039065	-1.678668	0.519715
C	-2.827237	0.416464	-0.358933
C	-3.056439	-0.806272	0.310421
C	-0.641227	-0.098674	-0.551428
C	3.081305	2.481123	-0.428516
C	3.644994	-1.986347	-0.282783
C	-3.903456	1.293952	-0.590108
C	-4.355618	-1.128289	0.747564
C	-0.859143	-1.344503	0.096660
C	-5.159518	0.955947	-0.161312
C	-5.387751	-0.260235	0.512744
C	1.846138	3.326866	-0.610801
C	3.232001	-3.168371	0.553821
H	3.389752	2.452507	0.617708
H	3.910966	2.870750	-1.014484
H	4.207490	-2.296463	-1.160965
H	4.274464	-1.300811	0.286778
H	-3.719507	2.227111	-1.105998
H	-4.517685	-2.066706	1.261319
H	-0.053076	-2.055486	0.234161
H	-5.988147	1.627981	-0.340000
H	1.505957	3.326334	-1.645834
H	1.025346	3.005178	0.030522
H	2.087638	4.354553	-0.338909
H	2.711499	-2.855639	1.458045
H	2.587480	-3.844799	-0.006209
H	4.120925	-3.724065	0.851328
H	-6.387624	-0.505721	0.844263

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	1.916718
P2	O4	1.585714
P2	O5	1.585494
P2	O3	1.629904
O3	C10	1.361537
O4	C11	1.445155
O5	C12	1.447097
N6	C10	1.287057
N6	C8	1.356393
N7	C15	1.297250
N7	C9	1.356440
C8	C13	1.407720
C8	C9	1.412675
C9	C14	1.408068
C10	C15	1.421125
C11	H20	1.091120
C11	H21	1.087890
C11	C18	1.508027
C12	H23	1.091142
C12	H22	1.088015
C12	C19	1.505872
C13	H24	1.082019
C13	C16	1.369600
C14	H25	1.082052
C14	C17	1.368925
C15	H26	1.083581
C16	H27	1.081751
C16	C17	1.409092
C17	H34	1.081626
C18	H28	1.089503
C18	H30	1.090132
C18	H29	1.090173
C19	H33	1.089721
C19	H31	1.089195
C19	H32	1.089310

Solvation input


CPCM Dielectric	-0.02398101Eh
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	-1541.24265746	Eh
Nuclear Repulsion	1767.24618180	Eh
Electronic Energy	-3308.48883925	Eh
One Electron Energy	-5628.11722852	Eh
Two Electron Energy	2319.62838927	Eh
Potential Energy	-3077.62041085	Eh
Kinetic Energy	1536.37775339	Eh
Virial Ratio	2.00316648
Dispersion correction	-0.015328380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.82033	-6.21297	0.60736
y	1.30213	-1.16028	0.14185
z	0.31682	-0.67299	-0.35617
μ [Debye]			1.82562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24265746	Eh
Final Single Point Energy	-1541.25798584
CPCM Dielectric	-0.02398101	Eh
Nuclear Repulsion	1767.2461818	Eh
Dispersion correction	-0.015328380	Eh

Report data

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