Quinalphos_CONF8_octanol

Title:	Quinalphos_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393253
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_CONF8_octanol
S	1.375040	2.046309	0.496528
P	1.699953	0.341822	-0.316789
O	0.512615	-0.189911	-1.324378
O	2.916611	0.227026	-1.326205
O	1.966938	-0.920825	0.600574
N	-1.032211	-0.390338	0.349898
N	-2.989993	-0.690982	-1.615466
C	-2.333316	-0.555980	0.695947
C	-3.324636	-0.707347	-0.299583
C	-0.757475	-0.366434	-0.908242
C	3.270399	1.298453	-2.228446
C	1.973411	-0.864968	2.041990
C	-2.703957	-0.569189	2.052915
C	-4.671201	-0.871647	0.076921
C	-1.743221	-0.521741	-1.922915
C	-4.022093	-0.725016	2.394531
C	-5.011373	-0.878257	1.403780
C	4.491223	2.023586	-1.723928
C	3.344430	-0.523298	2.566669
H	3.457987	0.825188	-3.191676
H	2.433697	1.988005	-2.356427
H	1.227155	-0.149553	2.389868
H	1.660645	-1.856752	2.364533
H	-1.937689	-0.448993	2.808204
H	-5.418240	-0.987797	-0.697919
H	-1.459860	-0.502377	-2.969452
H	-4.310071	-0.729667	3.437669
H	5.336954	1.346412	-1.602806
H	4.777466	2.790786	-2.444262
H	4.296276	2.513926	-0.770146
H	3.649774	0.480790	2.270029
H	3.329732	-0.557415	3.656721
H	4.095668	-1.232951	2.219575
H	-6.045486	-1.000045	1.697664

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	1.916332
P2	O5	1.583387
P2	O4	1.585041
P2	O3	1.645523
O3	C10	1.348131
O4	C11	1.444701
O5	C12	1.442512
N6	C8	1.356489
N6	C10	1.288009
N7	C9	1.357867
N7	C15	1.295225
C8	C13	1.406738
C8	C9	1.413049
C9	C14	1.407831
C10	C15	1.423157
C11	C18	1.506907
C11	H20	1.089487
C11	H21	1.091756
C12	H23	1.088803
C12	C19	1.507222
C12	H22	1.090750
C13	H24	1.082624
C13	C16	1.370571
C14	C17	1.369787
C14	H25	1.082560
C15	H26	1.084393
C16	C17	1.408455
C16	H27	1.082169
C17	H34	1.081938
C18	H28	1.090182
C18	H30	1.090017
C18	H29	1.090602
C19	H31	1.090607
C19	H33	1.090156
C19	H32	1.090685

Solvation input


CPCM Dielectric	-0.01940538Eh
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	-1541.24914226	Eh
Nuclear Repulsion	1773.85727753	Eh
Electronic Energy	-3315.10641980	Eh
One Electron Energy	-5641.43596973	Eh
Two Electron Energy	2326.32954993	Eh
Potential Energy	-3077.62942293	Eh
Kinetic Energy	1536.38028066	Eh
Virial Ratio	2.00316905
Dispersion correction	-0.015132021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.48418	-12.24527	0.23891
y	1.48974	-1.94007	-0.45034
z	6.07782	-5.76668	0.31114
μ [Debye]			1.51805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24914226	Eh
Final Single Point Energy	-1541.26427428
CPCM Dielectric	-0.01940538	Eh
Nuclear Repulsion	1773.85727753	Eh
Dispersion correction	-0.015132021	Eh

Report data

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