Quinalphos_CONF42_octanol

Title:	Quinalphos_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393265
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_CONF42_octanol
S	1.628815	0.535377	2.392333
P	1.908296	-0.043032	0.593946
O	0.835066	-1.162339	0.030440
O	1.967429	1.040217	-0.564149
O	3.236728	-0.882776	0.407127
N	-0.954531	0.256370	0.097047
N	-2.587372	-1.927262	-0.492987
C	-2.297979	0.412317	-0.007800
C	-3.125005	-0.694473	-0.303425
C	-0.484883	-0.929962	-0.075387
C	1.458434	2.387962	-0.472010
C	3.770980	-1.295545	-0.873273
C	-2.874250	1.681236	0.183381
C	-4.517745	-0.515622	-0.399873
C	-1.303763	-2.054034	-0.381527
C	-4.233445	1.829297	0.088993
C	-5.060194	0.727209	-0.203831
C	0.733831	2.729363	-1.747329
C	4.872283	-2.290080	-0.615100
H	0.801944	2.482588	0.392486
H	2.315236	3.044900	-0.317460
H	2.983176	-1.741857	-1.483210
H	4.154029	-0.418351	-1.396548
H	-2.229988	2.521498	0.409524
H	-5.138918	-1.372682	-0.626514
H	-0.858695	-3.032097	-0.528036
H	-4.679800	2.803195	0.242015
H	-0.128478	2.082168	-1.904728
H	0.375823	3.757785	-1.687279
H	1.388464	2.656668	-2.616454
H	5.670478	-1.857914	-0.011075
H	4.498955	-3.183626	-0.114634
H	5.304877	-2.596085	-1.568120
H	-6.130680	0.868055	-0.272956

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	1.909676
P2	O4	1.586855
P2	O5	1.582657
P2	O3	1.649912
O3	C10	1.344419
O4	C11	1.443600
O5	C12	1.447490
N6	C8	1.356527
N6	C10	1.287512
N7	C15	1.294661
N7	C9	1.358216
C8	C13	1.406696
C8	C9	1.412923
C9	C14	1.407485
C10	C15	1.424017
C11	C18	1.506002
C11	H21	1.090671
C11	H20	1.089627
C12	H23	1.090877
C12	C19	1.506194
C12	H22	1.091720
C13	C16	1.370490
C13	H24	1.082707
C14	H25	1.082485
C14	C17	1.370150
C15	H26	1.084508
C16	H27	1.082186
C16	C17	1.408495
C17	H34	1.081922
C18	H30	1.090508
C18	H28	1.089593
C18	H29	1.090609
C19	H32	1.090075
C19	H33	1.090424
C19	H31	1.090288

Solvation input


CPCM Dielectric	-0.02157612Eh
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	-1541.24982248	Eh
Nuclear Repulsion	1778.25874068	Eh
Electronic Energy	-3319.50856316	Eh
One Electron Energy	-5649.84772672	Eh
Two Electron Energy	2330.33916356	Eh
Potential Energy	-3077.61209883	Eh
Kinetic Energy	1536.36227635	Eh
Virial Ratio	2.00318125
Dispersion correction	-0.015768906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.69338	-5.86205	-0.16867
y	5.36303	-4.77094	0.59209
z	-12.18322	10.05003	-2.13319
μ [Debye]			5.64343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24982248	Eh
Final Single Point Energy	-1541.26559138
CPCM Dielectric	-0.02157612	Eh
Nuclear Repulsion	1778.25874068	Eh
Dispersion correction	-0.015768906	Eh

Report data

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