Quinalphos_CONF57_water

Title:	Quinalphos_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393248
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_CONF57_water
S	3.489604	-0.310626	1.437477
P	1.915151	-0.194700	0.354180
O	0.592506	-0.463546	1.274096
O	1.648719	1.178369	-0.402017
O	1.723479	-1.277546	-0.789416
N	-1.041382	-0.153799	-0.322798
N	-2.922624	-0.477147	1.720181
C	-2.371775	-0.099724	-0.592465
C	-3.322471	-0.271833	0.437512
C	-0.706495	-0.362911	0.900462
C	2.032897	2.462098	0.141383
C	2.814309	-1.704917	-1.637958
C	-2.808128	0.118035	-1.911931
C	-4.695394	-0.234814	0.129970
C	-1.649282	-0.518426	1.954419
C	-4.150229	0.148730	-2.187478
C	-5.099505	-0.030766	-1.163079
C	1.188884	2.871406	1.322252
C	3.183223	-0.671182	-2.672161
H	3.092198	2.436725	0.402212
H	1.904431	3.155153	-0.687238
H	3.672203	-1.966500	-1.015825
H	2.449805	-2.614982	-2.109285
H	-2.071805	0.252410	-2.693223
H	-5.415486	-0.371131	0.926129
H	-1.310735	-0.677699	2.971414
H	-4.486993	0.310407	-3.202673
H	0.125344	2.847254	1.084338
H	1.369433	2.246150	2.196901
H	1.446058	3.895617	1.594660
H	3.658055	0.205361	-2.231824
H	3.897251	-1.114040	-3.367066
H	2.314511	-0.350345	-3.246341
H	-6.153751	-0.006096	-1.403383

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	1.914647
P2	O4	1.590012
P2	O5	1.586539
P2	O3	1.633375
O3	C10	1.355409
O4	C11	1.445972
O5	C12	1.446575
N6	C8	1.358525
N6	C10	1.285396
N7	C15	1.295365
N7	C9	1.359144
C8	C13	1.406703
C8	C9	1.412196
C9	C14	1.407434
C10	C15	1.422623
C11	C18	1.508092
C11	H20	1.091235
C11	H21	1.087861
C12	H22	1.091539
C12	C19	1.508072
C12	H23	1.087764
C13	H24	1.081964
C13	C16	1.370439
C14	H25	1.082120
C14	C17	1.370006
C15	H26	1.083633
C16	H27	1.081744
C16	C17	1.408097
C17	H34	1.081568
C18	H30	1.090575
C18	H29	1.090208
C18	H28	1.090093
C19	H32	1.090345
C19	H33	1.089624
C19	H31	1.089812

Solvation input


CPCM Dielectric	-0.02545794Eh
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	-1541.24246196	Eh
Nuclear Repulsion	1783.33260285	Eh
Electronic Energy	-3324.57506481	Eh
One Electron Energy	-5660.36529736	Eh
Two Electron Energy	2335.79023255	Eh
Potential Energy	-3077.60196032	Eh
Kinetic Energy	1536.35949836	Eh
Virial Ratio	2.00317827
Dispersion correction	-0.015633055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.59460	-3.24189	-0.64729
y	8.13212	-7.23076	0.90136
z	-10.62661	9.06329	-1.56332
μ [Debye]			4.87297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24246196	Eh
Final Single Point Energy	-1541.25809501
CPCM Dielectric	-0.02545794	Eh
Nuclear Repulsion	1783.33260285	Eh
Dispersion correction	-0.015633055	Eh

Report data

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