Quinalphos_CONF67_octanol

Title:	Quinalphos_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393255
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_CONF67_octanol
S	3.343585	-0.522301	1.630934
P	1.777290	0.004937	0.664524
O	0.483874	-0.820725	1.222896
O	1.278921	1.502470	0.820819
O	1.785438	-0.213383	-0.908493
N	-1.126024	0.059920	-0.165022
N	-2.971280	-1.594837	1.119649
C	-2.433402	0.072645	-0.528184
C	-3.368539	-0.761630	0.123753
C	-0.791657	-0.739580	0.784317
C	2.189026	2.622613	0.855488
C	2.499936	-1.271302	-1.581446
C	-2.864801	0.925613	-1.560024
C	-4.721629	-0.727352	-0.262003
C	-1.719343	-1.592602	1.448642
C	-4.187128	0.940485	-1.919828
C	-5.121559	0.113219	-1.267238
C	2.812279	2.912610	-0.487415
C	3.171666	-0.700090	-2.802578
H	1.576653	3.458776	1.188196
H	2.952996	2.442092	1.614700
H	3.234349	-1.715795	-0.906889
H	1.774119	-2.040938	-1.847638
H	-2.139306	1.558979	-2.054102
H	-5.426279	-1.370942	0.249203
H	-1.385719	-2.250936	2.243274
H	-4.521124	1.596229	-2.713188
H	3.523084	2.143137	-0.789974
H	2.057596	3.019069	-1.266755
H	3.360185	3.853474	-0.422007
H	2.452612	-0.242063	-3.482433
H	3.922258	0.043294	-2.532542
H	3.674918	-1.503441	-3.341993
H	-6.160859	0.144260	-1.566206

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	1.914473
P2	O5	1.588116
P2	O3	1.632918
P2	O4	1.586003
O3	C10	1.351264
O4	C11	1.443681
O5	C12	1.443110
N6	C8	1.356940
N6	C10	1.285397
N7	C15	1.294445
N7	C9	1.357887
C8	C13	1.406539
C8	C9	1.412628
C9	C14	1.407421
C10	C15	1.424632
C11	H20	1.088515
C11	C18	1.508619
C11	H21	1.092081
C12	H22	1.091771
C12	C19	1.506210
C12	H23	1.090875
C13	C16	1.370485
C13	H24	1.082409
C14	H25	1.082622
C14	C17	1.370037
C15	H26	1.084504
C16	H27	1.082115
C16	C17	1.408334
C17	H34	1.081892
C18	H30	1.090736
C18	H28	1.090355
C18	H29	1.090069
C19	H33	1.090690
C19	H31	1.090427
C19	H32	1.090380

Solvation input


CPCM Dielectric	-0.02203896Eh
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	-1541.24834324	Eh
Nuclear Repulsion	1768.08010806	Eh
Electronic Energy	-3309.32845130	Eh
One Electron Energy	-5629.72882012	Eh
Two Electron Energy	2320.40036882	Eh
Potential Energy	-3077.61359844	Eh
Kinetic Energy	1536.36525521	Eh
Virial Ratio	2.00317834
Dispersion correction	-0.014909073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.86741	-7.27937	-0.41196
y	8.57229	-7.78807	0.78422
z	-15.37908	13.68060	-1.69847
μ [Debye]			4.86907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.24834324	Eh
Final Single Point Energy	-1541.26325231
CPCM Dielectric	-0.02203896	Eh
Nuclear Repulsion	1768.08010806	Eh
Dispersion correction	-0.014909073	Eh

Report data

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