Quinalphos_CONF58_water

Title:	Quinalphos_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393247
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_CONF58_water
S	3.519113	-0.324481	1.351895
P	1.876211	0.185153	0.510114
O	0.655871	-0.727249	1.087044
O	1.322061	1.645395	0.781854
O	1.808419	0.061748	-1.073700
N	-1.087232	0.140092	-0.146149
N	-2.721781	-1.795519	1.036539
C	-2.410097	0.073748	-0.448155
C	-3.237275	-0.900197	0.152770
C	-0.642081	-0.718835	0.700332
C	2.182392	2.805039	0.817190
C	2.495338	-0.974005	-1.808211
C	-2.964930	0.987901	-1.361651
C	-4.607601	-0.941845	-0.165004
C	-1.457463	-1.714548	1.306464
C	-4.302365	0.928499	-1.655419
C	-5.129168	-0.039941	-1.054735
C	2.628643	3.231612	-0.558763
C	1.878075	-2.336098	-1.606613
H	1.579614	3.577591	1.290050
H	3.036109	2.599604	1.466084
H	2.422662	-0.663695	-2.848761
H	3.550269	-0.971653	-1.528610
H	-2.324331	1.730754	-1.818265
H	-5.230244	-1.691710	0.305240
H	-1.026639	-2.419158	2.008051
H	-4.730729	1.633222	-2.355473
H	3.332915	2.527410	-1.002139
H	1.780854	3.351800	-1.233034
H	3.133032	4.194719	-0.480691
H	2.035171	-2.714928	-0.596211
H	0.808539	-2.326931	-1.817082
H	2.347718	-3.038597	-2.295402
H	-6.182316	-0.067823	-1.299276

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	1.915058
P2	O4	1.585317
P2	O5	1.590060
P2	O3	1.629281
O3	C10	1.354362
O4	C11	1.444366
O5	C12	1.443658
N6	C10	1.285475
N6	C8	1.358522
N7	C15	1.295344
N7	C9	1.359553
C8	C13	1.406410
C8	C9	1.412056
C9	C14	1.407305
C10	C15	1.422564
C11	H21	1.091833
C11	H20	1.088014
C11	C18	1.508095
C12	H23	1.091358
C12	H22	1.088264
C12	C19	1.508957
C13	H24	1.081986
C13	C16	1.370606
C14	H25	1.082179
C14	C17	1.370067
C15	H26	1.083655
C16	H27	1.081761
C16	C17	1.407942
C17	H34	1.081526
C18	H30	1.089990
C18	H28	1.090175
C18	H29	1.089877
C19	H33	1.090183
C19	H31	1.090460
C19	H32	1.090086

Solvation input


CPCM Dielectric	-0.02540825Eh
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	-1541.24259218	Eh
Nuclear Repulsion	1783.34621763	Eh
Electronic Energy	-3324.58880981	Eh
One Electron Energy	-5660.37140104	Eh
Two Electron Energy	2335.78259124	Eh
Potential Energy	-3077.61600863	Eh
Kinetic Energy	1536.37341646	Eh
Virial Ratio	2.00316927
Dispersion correction	-0.015603337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.69683	-3.37643	-0.67960
y	5.28673	-4.57342	0.71331
z	-12.09692	10.48457	-1.61235
μ [Debye]			4.80281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24259218	Eh
Final Single Point Energy	-1541.25819552
CPCM Dielectric	-0.02540825	Eh
Nuclear Repulsion	1783.34621763	Eh
Dispersion correction	-0.015603337	Eh

Report data

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