Quinalphos_CONF20_octanol

Title:	Quinalphos_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393276
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_CONF20_octanol
S	1.841366	0.261927	1.881659
P	1.804068	-0.289651	0.047189
O	0.607832	-1.306994	-0.411690
O	1.662029	0.811346	-1.087586
O	3.002473	-1.209835	-0.446347
N	-1.088359	0.158795	0.063260
N	-2.888126	-1.835584	-0.687712
C	-2.424674	0.383335	0.119220
C	-3.336406	-0.626577	-0.260735
C	-0.704085	-1.000807	-0.338463
C	2.125147	2.169414	-0.944371
C	4.138415	-1.565897	0.364991
C	-2.909517	1.628287	0.559480
C	-4.719967	-0.376957	-0.194397
C	-1.608375	-2.029639	-0.727043
C	-4.261268	1.847107	0.617116
C	-5.172023	0.841628	0.238708
C	1.010752	3.083129	-0.501079
C	5.174387	-0.470888	0.399942
H	2.969767	2.214148	-0.253498
H	2.493441	2.449952	-1.930595
H	3.807588	-1.828709	1.371028
H	4.539465	-2.465052	-0.100405
H	-2.202994	2.395315	0.849984
H	-5.405358	-1.161662	-0.488028
H	-1.233796	-2.989608	-1.064848
H	-4.636909	2.802989	0.958087
H	0.157841	3.029378	-1.178082
H	0.674736	2.846327	0.507715
H	1.373589	4.111706	-0.502160
H	5.520638	-0.213385	-0.601357
H	4.794883	0.430091	0.882771
H	6.035908	-0.815012	0.974018
H	-6.234780	1.036830	0.293518

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	1.915962
P2	O5	1.589494
P2	O4	1.587477
P2	O3	1.636013
O3	C10	1.349162
O4	C11	1.441991
O5	C12	1.440630
N6	C8	1.356203
N6	C10	1.285972
N7	C15	1.294978
N7	C9	1.358294
C8	C13	1.406701
C8	C9	1.412637
C9	C14	1.407463
C10	C15	1.423808
C11	H21	1.089486
C11	H20	1.092103
C11	C18	1.507733
C12	C19	1.507814
C12	H22	1.091159
C12	H23	1.088997
C13	C16	1.370560
C13	H24	1.082543
C14	H25	1.082470
C14	C17	1.369994
C15	H26	1.084418
C16	H27	1.082163
C16	C17	1.408423
C17	H34	1.081924
C18	H29	1.089333
C18	H30	1.090698
C18	H28	1.090266
C19	H33	1.090964
C19	H31	1.090320
C19	H32	1.090372

Solvation input


CPCM Dielectric	-0.02016728Eh
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	-1541.24680774	Eh
Nuclear Repulsion	1779.96889820	Eh
Electronic Energy	-3321.21570594	Eh
One Electron Energy	-5653.78948125	Eh
Two Electron Energy	2332.57377531	Eh
Potential Energy	-3077.62800638	Eh
Kinetic Energy	1536.38119865	Eh
Virial Ratio	2.00316693
Dispersion correction	-0.015727173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.08852	-9.42684	0.66168
y	11.00828	-10.21146	0.79682
z	-0.99632	0.45221	-0.54410
μ [Debye]			2.97379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24680774	Eh
Final Single Point Energy	-1541.26253491
CPCM Dielectric	-0.02016728	Eh
Nuclear Repulsion	1779.9688982	Eh
Dispersion correction	-0.015727173	Eh

Report data

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