Quinalphos_CONF11_octanol

Title:	Quinalphos_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393285
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_CONF11_octanol
S	1.445653	2.113347	0.359168
P	1.692768	0.382292	-0.423006
O	0.469238	-0.141052	-1.390526
O	2.872488	0.205519	-1.467719
O	1.928916	-0.871040	0.518270
N	-1.039513	-0.281574	0.325626
N	-3.000590	-0.858727	-1.573161
C	-2.324898	-0.491708	0.706801
C	-3.317630	-0.785050	-0.254723
C	-0.781124	-0.350281	-0.934149
C	3.491617	1.305654	-2.168161
C	1.935734	-0.795044	1.958949
C	-2.677872	-0.410092	2.066301
C	-4.646640	-0.998641	0.157931
C	-1.770033	-0.645459	-1.915289
C	-3.979538	-0.615632	2.443092
C	-4.969018	-0.914716	1.486695
C	4.780445	1.702815	-1.496356
C	3.312625	-0.476545	2.482817
H	3.667428	0.943864	-3.180477
H	2.804554	2.151152	-2.231238
H	1.205506	-0.058431	2.295947
H	1.600412	-1.775255	2.294621
H	-1.911792	-0.180282	2.795567
H	-5.395548	-1.224406	-0.590405
H	-1.502084	-0.696944	-2.964779
H	-4.253568	-0.548785	3.487896
H	5.472653	0.862888	-1.431868
H	5.261891	2.489119	-2.079059
H	4.605161	2.089406	-0.492040
H	3.637337	0.520021	2.181362
H	3.296014	-0.504527	3.573176
H	4.050637	-1.202377	2.140728
H	-5.989705	-1.074735	1.808167

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	1.915571
P2	O5	1.585121
P2	O4	1.585690
P2	O3	1.645299
O3	C10	1.347391
O4	C11	1.443689
O5	C12	1.442698
N6	C10	1.287835
N6	C8	1.357080
N7	C9	1.358021
N7	C15	1.294915
C8	C13	1.406944
C8	C9	1.412832
C9	C14	1.407896
C10	C15	1.423976
C11	H20	1.089305
C11	H21	1.091284
C11	C18	1.506697
C12	H23	1.089004
C12	C19	1.507219
C12	H22	1.090596
C13	C16	1.370603
C13	H24	1.082368
C14	C17	1.369885
C14	H25	1.082515
C15	H26	1.084378
C16	H27	1.082209
C16	C17	1.408267
C17	H34	1.082013
C18	H29	1.090691
C18	H28	1.090316
C18	H30	1.090334
C19	H31	1.090622
C19	H33	1.090192
C19	H32	1.090844

Solvation input


CPCM Dielectric	-0.01917438Eh
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	-1541.24847651	Eh
Nuclear Repulsion	1772.95215170	Eh
Electronic Energy	-3314.20062821	Eh
One Electron Energy	-5639.63318730	Eh
Two Electron Energy	2325.43255910	Eh
Potential Energy	-3077.62108104	Eh
Kinetic Energy	1536.37260452	Eh
Virial Ratio	2.00317363
Dispersion correction	-0.015191353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.50833	-13.11382	0.39451
y	0.78142	-1.22687	-0.44545
z	7.21426	-6.73830	0.47596
μ [Debye]			1.93678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24847651	Eh
Final Single Point Energy	-1541.26366786
CPCM Dielectric	-0.01917438	Eh
Nuclear Repulsion	1772.9521517	Eh
Dispersion correction	-0.015191353	Eh

Report data

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