pyrazoxyfen_CONF197_octanol

Title:	pyrazoxyfen_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376732
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H16Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
pyrazoxyfen_CONF197_octanol
Cl	0.752961	0.771837	-2.807310
Cl	2.762923	3.418623	1.364079
O	-1.242622	-1.238916	1.307677
O	1.400601	-2.093249	-2.072657
O	-2.398721	0.090970	-1.384979
N	-1.402707	-3.555953	1.125495
N	-0.894328	-4.585134	0.430691
C	0.049097	-2.663025	-0.260545
C	-0.874080	-2.389429	0.743223
C	-0.026699	-4.075134	-0.410568
C	0.907045	-1.763686	-1.010156
C	1.252998	-0.435488	-0.417623
C	0.738748	-4.953049	-1.332811
C	-2.432320	-3.790986	2.108708
C	-2.482748	-0.676035	0.850070
C	-2.196242	0.368090	-0.222853
C	1.304533	0.734898	-1.172947
C	1.670170	-0.373503	0.909686
C	-1.691521	1.698031	0.187665
C	1.755232	1.926413	-0.628684
C	2.136611	0.800146	1.472562
C	2.176658	1.942119	0.689768
C	-1.300866	1.971008	1.499497
C	-1.610867	2.710165	-0.771877
C	-0.837497	3.231066	1.843384
C	-1.159761	3.969988	-0.422500
C	-0.769315	4.231738	0.885611
H	1.813801	-4.799670	-1.235612
H	0.523783	-5.998376	-1.115698
H	0.478703	-4.763576	-2.374379
H	-3.411065	-3.877466	1.637981
H	-2.208194	-4.716447	2.633152
H	-2.452657	-2.979399	2.831035
H	-3.135580	-1.442219	0.427183
H	-2.980647	-0.244499	1.717911
H	1.660242	-1.271484	1.514055
H	1.778069	2.826184	-1.227393
H	2.467477	0.818018	2.501560
H	-1.342393	1.210210	2.267564
H	-1.912659	2.511380	-1.791484
H	-0.529137	3.430467	2.861169
H	-1.108789	4.750792	-1.170145
H	-0.411427	5.216266	1.157595

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.725323
Cl2	C22	1.725823
O3	C9	1.333459
O3	C15	1.436716
O4	C11	1.217012
O5	C16	1.211747
N6	C9	1.336547
N6	N7	1.341796
N6	C14	1.442931
N7	C10	1.311715
C8	C11	1.451483
C8	C10	1.422077
C8	C9	1.390921
C10	C13	1.485657
C11	C12	1.494954
C12	C18	1.392704
C12	C17	1.393906
C13	H28	1.090281
C13	H30	1.090132
C13	H29	1.089062
C14	H32	1.087084
C14	H33	1.086666
C14	H31	1.089497
C15	H35	1.089621
C15	H34	1.091815
C15	C16	1.524286
C16	C19	1.480544
C17	C20	1.385301
C18	C21	1.382696
C18	H36	1.082465
C19	C23	1.395719
C19	C24	1.397012
C20	H37	1.081000
C20	C22	1.384255
C21	H38	1.081031
C21	C22	1.385089
C23	C25	1.385899
C23	H39	1.081880
C24	C26	1.383009
C24	H40	1.081754
C25	C27	1.386839
C25	H41	1.082004
C26	C27	1.390006
C26	H42	1.082232
C27	H43	1.082291

Solvation input


CPCM Dielectric	-0.03926390Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2027.44744345	Eh
Nuclear Repulsion	2900.94468025	Eh
Electronic Energy	-4928.39212370	Eh
One Electron Energy	-8549.54211378	Eh
Two Electron Energy	3621.14999009	Eh
Potential Energy	-4048.94476147	Eh
Kinetic Energy	2021.49731802	Eh
Virial Ratio	2.00294342
Dispersion correction	-0.030852078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.02420	13.57312	-1.45108
y	-14.55803	15.72253	1.16451
z	11.84553	-8.23895	3.60659
μ [Debye]			10.31519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44744345	Eh
Final Single Point Energy	-2027.47829553
CPCM Dielectric	-0.0392639	Eh
Nuclear Repulsion	2900.94468025	Eh
Dispersion correction	-0.030852078	Eh

Report data

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