Quinalphos_CONF31_octanol

Title:	Quinalphos_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393270
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_CONF31_octanol
S	1.598383	0.749309	2.195609
P	1.824583	0.006271	0.450693
O	0.754319	-1.176095	0.032331
O	1.808918	0.974073	-0.806244
O	3.158366	-0.831543	0.291097
N	-1.066900	0.204310	0.013630
N	-2.661980	-2.065188	-0.290994
C	-2.417112	0.317520	-0.055983
C	-3.224864	-0.832326	-0.204275
C	-0.572958	-0.982547	-0.055286
C	1.358859	2.344195	-0.786298
C	3.645791	-1.346615	-0.971580
C	-3.020274	1.585677	0.024212
C	-4.624546	-0.697036	-0.262134
C	-1.372086	-2.150038	-0.219538
C	-4.385373	1.692071	-0.034018
C	-5.192579	0.546625	-0.175827
C	2.524295	3.284948	-0.625803
C	4.718119	-2.361829	-0.675190
H	0.854555	2.495171	-1.740095
H	0.624745	2.485432	0.006694
H	2.829842	-1.803244	-1.534832
H	4.044498	-0.517831	-1.558123
H	-2.391658	2.459817	0.135760
H	-5.230425	-1.587186	-0.373328
H	-0.906667	-3.127468	-0.284639
H	-4.852152	2.666195	0.030234
H	3.268352	3.142687	-1.410153
H	2.164543	4.312818	-0.689387
H	3.008720	3.159639	0.342958
H	5.543880	-1.923272	-0.114516
H	4.325560	-3.210489	-0.114907
H	5.118676	-2.738911	-1.616721
H	-6.268284	0.654594	-0.217904

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	1.909975
P2	O4	1.586435
P2	O5	1.583155
P2	O3	1.648782
O3	C10	1.344173
O4	C11	1.442285
O5	C12	1.448184
N6	C8	1.356737
N6	C10	1.287384
N7	C15	1.294655
N7	C9	1.358053
C8	C13	1.406577
C8	C9	1.413011
C9	C14	1.407395
C10	C15	1.424296
C11	H20	1.089424
C11	C18	1.506325
C11	H21	1.089820
C12	C19	1.506119
C12	H23	1.090818
C12	H22	1.091575
C13	H24	1.082461
C13	C16	1.370476
C14	H25	1.082507
C14	C17	1.369965
C15	H26	1.084538
C16	C17	1.408452
C16	H27	1.082095
C17	H34	1.081928
C18	H29	1.090863
C18	H30	1.090352
C18	H28	1.090442
C19	H32	1.090066
C19	H31	1.090215
C19	H33	1.090467

Solvation input


CPCM Dielectric	-0.02148244Eh
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	-1541.25018490	Eh
Nuclear Repulsion	1768.33445277	Eh
Electronic Energy	-3309.58463767	Eh
One Electron Energy	-5630.11176129	Eh
Two Electron Energy	2320.52712361	Eh
Potential Energy	-3077.61683897	Eh
Kinetic Energy	1536.36665407	Eh
Virial Ratio	2.00317862
Dispersion correction	-0.015150497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.39931	-9.50888	-0.10957
y	5.79573	-5.35784	0.43789
z	-9.71223	7.61607	-2.09616
μ [Debye]			5.45015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.2501849	Eh
Final Single Point Energy	-1541.26533539
CPCM Dielectric	-0.02148244	Eh
Nuclear Repulsion	1768.33445277	Eh
Dispersion correction	-0.015150497	Eh

Report data

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