Quinalphos_CONF22_octanol

Title:	Quinalphos_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393274
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_CONF22_octanol
S	1.531426	1.951960	1.453811
P	1.800072	0.721482	0.016891
O	0.596785	0.651107	-1.106744
O	2.988656	1.135190	-0.939372
O	2.059788	-0.809319	0.351098
N	-0.927665	-0.283841	0.317867
N	-2.866051	0.115708	-1.649593
C	-2.215967	-0.648082	0.538178
C	-3.198102	-0.441245	-0.456348
C	-0.655764	0.250443	-0.821440
C	3.399262	0.389663	-2.111771
C	1.919209	-1.397092	1.660095
C	-2.581798	-1.230952	1.765151
C	-4.532571	-0.812604	-0.206185
C	-1.631380	0.457134	-1.837507
C	-3.887655	-1.583954	1.985428
C	-4.869139	-1.372935	0.997626
C	3.150176	1.207499	-3.351756
C	3.254775	-1.478142	2.353163
H	4.462065	0.188482	-1.979825
H	2.888171	-0.572779	-2.169461
H	1.203008	-0.826465	2.251542
H	1.498776	-2.387577	1.490082
H	-1.822139	-1.387557	2.520265
H	-5.273382	-0.643230	-0.977078
H	-1.348820	0.905865	-2.783571
H	-4.171497	-2.030356	2.929504
H	3.663139	2.168412	-3.306742
H	3.533125	0.666123	-4.217607
H	2.087282	1.386502	-3.512604
H	3.662686	-0.486859	2.552773
H	3.130572	-1.986629	3.310264
H	3.980035	-2.042852	1.767008
H	-5.894372	-1.656308	1.195527

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	1.910755
P2	O4	1.580609
P2	O5	1.588238
P2	O3	1.647849
O3	C10	1.345663
O4	C11	1.448767
O5	C12	1.441774
N6	C8	1.356809
N6	C10	1.287404
N7	C15	1.294718
N7	C9	1.358046
C8	C9	1.412959
C8	C13	1.406781
C9	C14	1.407585
C10	C15	1.423706
C11	C18	1.506142
C11	H21	1.091255
C11	H20	1.089694
C12	H23	1.089371
C12	C19	1.506867
C12	H22	1.090123
C13	C16	1.370545
C13	H24	1.082499
C14	C17	1.369821
C14	H25	1.082481
C15	H26	1.084544
C16	H27	1.082183
C16	C17	1.408401
C17	H34	1.081928
C18	H28	1.090189
C18	H29	1.090613
C18	H30	1.089797
C19	H33	1.090173
C19	H31	1.090357
C19	H32	1.090884

Solvation input


CPCM Dielectric	-0.02144962Eh
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	-1541.24945607	Eh
Nuclear Repulsion	1776.82588998	Eh
Electronic Energy	-3318.07534605	Eh
One Electron Energy	-5647.08771472	Eh
Two Electron Energy	2329.01236867	Eh
Potential Energy	-3077.61833822	Eh
Kinetic Energy	1536.36888214	Eh
Virial Ratio	2.00317669
Dispersion correction	-0.015515439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.78655	-8.68851	0.09803
y	-9.27219	7.24893	-2.02326
z	-1.25438	0.66540	-0.58898
μ [Debye]			5.36198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24945607	Eh
Final Single Point Energy	-1541.26497151
CPCM Dielectric	-0.02144962	Eh
Nuclear Repulsion	1776.82588998	Eh
Dispersion correction	-0.015515439	Eh

Report data

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