Quinalphos_CONF5_octanol

Title:	Quinalphos_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393262
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_CONF5_octanol
S	1.255856	2.354364	-0.002255
P	1.587207	0.561036	-0.585477
O	0.392971	-0.158756	-1.451188
O	2.681802	0.342007	-1.714883
O	1.976893	-0.520665	0.509212
N	-1.083293	-0.215243	0.293839
N	-3.004975	-1.163547	-1.492591
C	-2.343763	-0.482681	0.719276
C	-3.316319	-0.962698	-0.185914
C	-0.830856	-0.409976	-0.952979
C	3.877452	1.142729	-1.797569
C	1.712042	-0.408900	1.922305
C	-2.689173	-0.278496	2.067442
C	-4.620052	-1.232155	0.270878
C	-1.799017	-0.893981	-1.878038
C	-3.966178	-0.544892	2.487938
C	-4.936918	-1.024249	1.587367
C	4.852200	0.863203	-0.680270
C	3.012329	-0.359347	2.681844
H	4.310113	0.884707	-2.762675
H	3.602529	2.199036	-1.825273
H	1.108761	0.476325	2.124852
H	1.125602	-1.285472	2.196283
H	-1.937416	0.091530	2.752677
H	-5.354350	-1.598975	-0.434848
H	-1.534546	-1.044923	-2.918827
H	-4.235302	-0.384581	3.523776
H	4.485810	1.211540	0.285846
H	5.085921	-0.198938	-0.605087
H	5.781878	1.395367	-0.886214
H	3.572200	0.549841	2.460707
H	2.798991	-0.366954	3.751627
H	3.642689	-1.221486	2.462039
H	-5.938572	-1.227890	1.942102

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	1.914671
P2	O4	1.587977
P2	O5	1.587538
P2	O3	1.641266
O3	C10	1.345019
O4	C11	1.441378
O5	C12	1.442037
N6	C10	1.286935
N6	C8	1.356947
N7	C9	1.358190
N7	C15	1.294438
C8	C13	1.406610
C8	C9	1.412675
C9	C14	1.407475
C10	C15	1.423844
C11	H20	1.088669
C11	H21	1.091849
C11	C18	1.508849
C12	H23	1.089658
C12	C19	1.506686
C12	H22	1.090228
C13	C16	1.370593
C13	H24	1.082407
C14	C17	1.369953
C14	H25	1.082497
C15	H26	1.084422
C16	H27	1.082168
C16	C17	1.408243
C17	H34	1.081951
C18	H30	1.090831
C18	H28	1.090395
C18	H29	1.090147
C19	H31	1.090404
C19	H33	1.090391
C19	H32	1.090874

Solvation input


CPCM Dielectric	-0.01962548Eh
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	-1541.24919883	Eh
Nuclear Repulsion	1777.88975947	Eh
Electronic Energy	-3319.13895830	Eh
One Electron Energy	-5649.33873399	Eh
Two Electron Energy	2330.19977569	Eh
Potential Energy	-3077.62834367	Eh
Kinetic Energy	1536.37914484	Eh
Virial Ratio	2.00316983
Dispersion correction	-0.015883555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.22701	-13.59153	0.63548
y	-1.62294	0.91709	-0.70585
z	11.37172	-10.33799	1.03373
μ [Debye]			3.56819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24919883	Eh
Final Single Point Energy	-1541.26508239
CPCM Dielectric	-0.01962548	Eh
Nuclear Repulsion	1777.88975947	Eh
Dispersion correction	-0.015883555	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License