Quinalphos_CONF21_octanol

Title:	Quinalphos_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393275
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_CONF21_octanol
S	1.846236	0.246180	1.963975
P	1.797791	-0.364088	0.149301
O	0.587396	-1.366137	-0.300629
O	1.712926	0.723592	-1.005474
O	2.946157	-1.373642	-0.295451
N	-1.099854	0.127292	0.115264
N	-2.902438	-1.836445	-0.706729
C	-2.433876	0.373602	0.120751
C	-3.347037	-0.621689	-0.293006
C	-0.719832	-1.036893	-0.275765
C	2.084300	2.109716	-0.856465
C	4.236898	-1.421713	0.341306
C	-2.914231	1.626988	0.541852
C	-4.728150	-0.350460	-0.275205
C	-1.625536	-2.050526	-0.700777
C	-4.263646	1.866882	0.551901
C	-5.176023	0.874718	0.143323
C	0.884763	2.976876	-0.572306
C	5.099971	-0.234052	-0.005449
H	2.837881	2.219522	-0.074570
H	2.547961	2.381666	-1.803857
H	4.105480	-1.510165	1.421439
H	4.686761	-2.346240	-0.018001
H	-2.205111	2.383224	0.853682
H	-5.415712	-1.123939	-0.592566
H	-1.254208	-3.016096	-1.025861
H	-4.635837	2.829358	0.877912
H	1.197608	4.021956	-0.584601
H	0.109498	2.853418	-1.328755
H	0.457953	2.766415	0.406834
H	5.233189	-0.132536	-1.082648
H	4.690846	0.698419	0.386105
H	6.085003	-0.370263	0.442566
H	-6.236898	1.086520	0.161008

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	1.915154
P2	O3	1.634502
P2	O5	1.592403
P2	O4	1.588633
O3	C10	1.348282
O4	C11	1.442727
O5	C12	1.440063
N6	C8	1.356582
N6	C10	1.285553
N7	C9	1.358112
N7	C15	1.294737
C8	C13	1.406785
C8	C9	1.412679
C9	C14	1.407606
C10	C15	1.424214
C11	H21	1.089261
C11	H20	1.091468
C11	C18	1.507183
C12	H22	1.091688
C12	C19	1.508533
C12	H23	1.089141
C13	C16	1.370610
C13	H24	1.082581
C14	H25	1.082464
C14	C17	1.369970
C15	H26	1.084384
C16	H27	1.082206
C16	C17	1.408459
C17	H34	1.081956
C18	H28	1.090970
C18	H29	1.090180
C18	H30	1.088658
C19	H31	1.090142
C19	H33	1.090669
C19	H32	1.090963

Solvation input


CPCM Dielectric	-0.02049544Eh
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	-1541.24709688	Eh
Nuclear Repulsion	1782.42257087	Eh
Electronic Energy	-3323.66966775	Eh
One Electron Energy	-5658.60569840	Eh
Two Electron Energy	2334.93603065	Eh
Potential Energy	-3077.62091443	Eh
Kinetic Energy	1536.37381754	Eh
Virial Ratio	2.00317194
Dispersion correction	-0.016056448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.84193	-9.15890	0.68303
y	12.11439	-11.11831	0.99608
z	-2.78029	2.07669	-0.70360
μ [Debye]			3.55286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24709688	Eh
Final Single Point Energy	-1541.26315333
CPCM Dielectric	-0.02049544	Eh
Nuclear Repulsion	1782.42257087	Eh
Dispersion correction	-0.016056448	Eh

Report data

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