Quinalphos_CONF19_octanol

Title:	Quinalphos_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393278
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_CONF19_octanol
S	1.355807	2.395142	0.374224
P	1.757339	0.653549	-0.310124
O	0.598919	0.009111	-1.292688
O	2.986992	0.505555	-1.299189
O	2.092172	-0.524089	0.691840
N	-0.935919	-0.189572	0.388250
N	-2.784601	-1.033610	-1.520389
C	-2.203294	-0.505953	0.753520
C	-3.139314	-0.935911	-0.213153
C	-0.640045	-0.287637	-0.861020
C	3.394470	1.546279	-2.213494
C	1.828070	-0.500907	2.110631
C	-2.591104	-0.407181	2.102014
C	-4.449226	-1.264291	0.184135
C	-1.572874	-0.716494	-1.848033
C	-3.873848	-0.726516	2.463597
C	-4.807994	-1.158264	1.502112
C	4.641935	2.221260	-1.706454
C	1.414083	-1.882600	2.542311
H	3.569963	1.050796	-3.167875
H	2.589188	2.268905	-2.358277
H	2.745556	-0.187475	2.610431
H	1.052501	0.229753	2.338400
H	-1.866613	-0.074145	2.834183
H	-5.155533	-1.594389	-0.566899
H	-1.276660	-0.785488	-2.888937
H	-4.175408	-0.647010	3.499881
H	5.452277	1.506103	-1.561775
H	4.975464	2.959677	-2.436603
H	4.460127	2.738594	-0.764212
H	0.485604	-2.189832	2.060641
H	2.183472	-2.623204	2.322322
H	1.249623	-1.884337	3.620387
H	-5.814312	-1.407622	1.811657

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	1.913820
P2	O5	1.582048
P2	O4	1.584992
P2	O3	1.650051
O3	C10	1.345150
O4	C11	1.443987
O5	C12	1.443349
N6	C8	1.356377
N6	C10	1.287569
N7	C9	1.358025
N7	C15	1.294680
C8	C13	1.406623
C8	C9	1.412605
C9	C14	1.407672
C10	C15	1.424178
C11	H20	1.089562
C11	C18	1.506273
C11	H21	1.091618
C12	H23	1.089610
C12	C19	1.505592
C12	H22	1.090789
C13	C16	1.370456
C13	H24	1.082530
C14	C17	1.370044
C14	H25	1.082537
C15	H26	1.084428
C16	H27	1.082194
C16	C17	1.408364
C17	H34	1.081977
C18	H30	1.090187
C18	H28	1.090429
C18	H29	1.090696
C19	H32	1.090343
C19	H33	1.090549
C19	H31	1.090170

Solvation input


CPCM Dielectric	-0.01924751Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.24897095	Eh
Nuclear Repulsion	1779.10399041	Eh
Electronic Energy	-3320.35296136	Eh
One Electron Energy	-5651.77490386	Eh
Two Electron Energy	2331.42194251	Eh
Potential Energy	-3077.62708035	Eh
Kinetic Energy	1536.37810940	Eh
Virial Ratio	2.00317035
Dispersion correction	-0.015647558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.14594	-8.06012	0.08581
y	-2.30652	1.69631	-0.61021
z	6.18351	-5.81266	0.37085
μ [Debye]			1.82806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24897095	Eh
Final Single Point Energy	-1541.26461851
CPCM Dielectric	-0.01924751	Eh
Nuclear Repulsion	1779.10399041	Eh
Dispersion correction	-0.015647558	Eh

Report data

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