Quinalphos_CONF67_water

Title:	Quinalphos_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393240
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_CONF67_water
S	3.344434	-0.463414	1.604822
P	1.774574	0.053245	0.637133
O	0.487114	-0.773418	1.203513
O	1.280759	1.554054	0.777538
O	1.781198	-0.173674	-0.934547
N	-1.146189	0.095107	-0.171900
N	-2.950793	-1.623172	1.095100
C	-2.455929	0.080082	-0.532064
C	-3.368953	-0.784620	0.110560
C	-0.792703	-0.712358	0.763913
C	2.209131	2.659139	0.866012
C	2.450844	-1.275943	-1.586660
C	-2.911043	0.939688	-1.548007
C	-4.722780	-0.777540	-0.273612
C	-1.696699	-1.595047	1.417733
C	-4.234558	0.930852	-1.903587
C	-5.145767	0.067043	-1.266018
C	2.901906	2.941838	-0.443384
C	3.163898	-0.754602	-2.806586
H	1.597347	3.504278	1.174520
H	2.930894	2.456202	1.659354
H	3.155178	-1.744789	-0.897115
H	1.691162	-2.012483	-1.849821
H	-2.204350	1.597181	-2.037034
H	-5.412469	-1.442888	0.229260
H	-1.343749	-2.255418	2.201101
H	-4.585031	1.589233	-2.687144
H	3.586951	2.143537	-0.730636
H	2.186826	3.098717	-1.250870
H	3.490756	3.853313	-0.335642
H	2.473896	-0.286381	-3.508695
H	3.934849	-0.032455	-2.536878
H	3.647547	-1.586860	-3.318623
H	-6.186170	0.077495	-1.561277

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	1.915155
P2	O5	1.587991
P2	O3	1.631475
P2	O4	1.586189
O3	C10	1.354588
O4	C11	1.446000
O5	C12	1.445225
N6	C8	1.358441
N6	C10	1.285573
N7	C15	1.295235
N7	C9	1.359171
C8	C13	1.406482
C8	C9	1.412193
C9	C14	1.407297
C10	C15	1.422614
C11	H20	1.087987
C11	H21	1.091566
C11	C18	1.508103
C12	H22	1.091501
C12	C19	1.506141
C12	H23	1.090349
C13	C16	1.370477
C13	H24	1.082063
C14	C17	1.370076
C14	H25	1.082238
C15	H26	1.083665
C16	C17	1.408177
C16	H27	1.081785
C17	H34	1.081538
C18	H30	1.090477
C18	H28	1.090452
C18	H29	1.089947
C19	H32	1.090231
C19	H33	1.090299
C19	H31	1.090087

Solvation input


CPCM Dielectric	-0.02555994Eh
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	-1541.24195142	Eh
Nuclear Repulsion	1766.69112127	Eh
Electronic Energy	-3307.93307269	Eh
One Electron Energy	-5627.08070416	Eh
Two Electron Energy	2319.14763147	Eh
Potential Energy	-3077.60701073	Eh
Kinetic Energy	1536.36505932	Eh
Virial Ratio	2.00317431
Dispersion correction	-0.014837148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.96834	-7.42947	-0.46112
y	8.16002	-7.43217	0.72785
z	-15.03582	13.33768	-1.69813
μ [Debye]			4.84014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24195142	Eh
Final Single Point Energy	-1541.25678856
CPCM Dielectric	-0.02555994	Eh
Nuclear Repulsion	1766.69112127	Eh
Dispersion correction	-0.014837148	Eh

Report data

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