Quinalphos_CONF40_octanol

Title:	Quinalphos_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393267
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_CONF40_octanol
S	1.613903	0.401756	2.413259
P	1.882506	-0.155330	0.606017
O	0.788610	-1.238794	0.014836
O	1.968710	0.949551	-0.531999
O	3.193319	-1.013931	0.414484
N	-0.959150	0.226924	0.122103
N	-2.647078	-1.872406	-0.602116
C	-2.294956	0.430433	0.003459
C	-3.150153	-0.634073	-0.359212
C	-0.523087	-0.963521	-0.101791
C	1.466095	2.297520	-0.418353
C	3.710501	-1.497528	-0.847208
C	-2.836150	1.706122	0.244565
C	-4.534791	-0.407970	-0.470122
C	-1.369773	-2.044409	-0.477439
C	-4.188327	1.900771	0.133093
C	-5.043234	0.840674	-0.225576
C	0.742203	2.661634	-1.688241
C	5.215108	-1.455183	-0.781890
H	0.810201	2.382396	0.447438
H	2.325776	2.948313	-0.253860
H	3.349449	-2.517172	-0.987823
H	3.343854	-0.891321	-1.676666
H	-2.172520	2.515795	0.520919
H	-5.174973	-1.235372	-0.748173
H	-0.950891	-3.026652	-0.667057
H	-4.607362	2.880141	0.323873
H	-0.121149	2.018124	-1.855523
H	0.385482	3.689407	-1.613189
H	1.396790	2.600359	-2.558362
H	5.579215	-0.434241	-0.664070
H	5.597670	-2.059493	0.041201
H	5.627432	-1.854721	-1.708752
H	-6.107385	1.018071	-0.306809

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	1.910135
P2	O4	1.588482
P2	O5	1.578642
P2	O3	1.649242
O3	C10	1.345335
O4	C11	1.443107
O5	C12	1.446793
N6	C8	1.356418
N6	C10	1.287416
N7	C15	1.294850
N7	C9	1.358512
C8	C13	1.406558
C8	C9	1.412822
C9	C14	1.407354
C10	C15	1.423484
C11	C18	1.506391
C11	H21	1.090707
C11	H20	1.089493
C12	C19	1.506619
C12	H23	1.090833
C12	H22	1.090782
C13	C16	1.370656
C13	H24	1.082750
C14	H25	1.082469
C14	C17	1.370193
C15	H26	1.084536
C16	H27	1.082198
C16	C17	1.408302
C17	H34	1.081890
C18	H30	1.090573
C18	H28	1.089709
C18	H29	1.090504
C19	H31	1.090311
C19	H32	1.090423
C19	H33	1.090282

Solvation input


CPCM Dielectric	-0.02153564Eh
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	-1541.24900347	Eh
Nuclear Repulsion	1780.79679012	Eh
Electronic Energy	-3322.04579359	Eh
One Electron Energy	-5654.91079333	Eh
Two Electron Energy	2332.86499974	Eh
Potential Energy	-3077.61883379	Eh
Kinetic Energy	1536.36983032	Eh
Virial Ratio	2.00317578
Dispersion correction	-0.015901574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.59216	-6.75227	-0.16011
y	7.35626	-6.74077	0.61550
z	-12.30928	10.17575	-2.13353
μ [Debye]			5.65881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24900347	Eh
Final Single Point Energy	-1541.26490505
CPCM Dielectric	-0.02153564	Eh
Nuclear Repulsion	1780.79679012	Eh
Dispersion correction	-0.015901574	Eh

Report data

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