pyrazoxyfen_CONF19_water

Title:	pyrazoxyfen_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376674
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_CONF19_water
Cl	0.354269	0.635855	-1.351990
Cl	5.617567	1.437464	-0.839927
O	-2.556977	-1.806942	1.408062
O	0.189253	-0.497902	2.448402
O	-3.041935	-0.390275	-0.811818
N	-1.707037	-3.307787	-0.086821
N	-0.580239	-3.656939	-0.737764
C	-0.180371	-1.873800	0.579933
C	-1.517622	-2.258440	0.709641
C	0.339884	-2.799437	-0.371910
C	0.534266	-0.873036	1.337466
C	1.785583	-0.300842	0.754657
C	1.718652	-2.918679	-0.916944
C	-2.956893	-3.985845	-0.338797
C	-2.730703	-0.406585	1.533972
C	-2.839900	0.272422	0.184028
C	1.809376	0.393282	-0.449608
C	2.970293	-0.413728	1.474814
C	-2.734353	1.747324	0.126892
C	2.980752	0.939176	-0.948184
C	4.157642	0.106644	0.992675
C	4.148006	0.777054	-0.220366
C	-3.198972	2.400982	-1.017328
C	-2.150053	2.495316	1.149555
C	-3.091705	3.775028	-1.130365
C	-2.034933	3.871700	1.028203
C	-2.506065	4.512685	-0.107987
H	2.472132	-2.902725	-0.130420
H	1.818390	-3.856464	-1.461101
H	1.952169	-2.109375	-1.609718
H	-3.723211	-3.274780	-0.640726
H	-2.797445	-4.692064	-1.146730
H	-3.298109	-4.529249	0.540110
H	-3.679465	-0.264750	2.057042
H	-1.956497	0.027276	2.161943
H	2.969069	-0.939249	2.420770
H	2.979962	1.483720	-1.882208
H	5.072863	-0.005936	1.556621
H	-3.654194	1.832134	-1.817015
H	-1.757561	2.021515	2.038382
H	-3.461370	4.273143	-2.016519
H	-1.570543	4.442084	1.821104
H	-2.415404	5.586991	-0.199618

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	1.729298
Cl2	C22	1.726154
O3	C15	1.416698
O3	C9	1.331128
O4	C11	1.222268
O5	C16	1.213134
N6	C14	1.444090
N6	C9	1.330924
N6	N7	1.347334
N7	C10	1.309880
C8	C11	1.444331
C8	C9	1.397502
C8	C10	1.425999
C10	C13	1.487374
C11	C12	1.494278
C12	C18	1.391009
C12	C17	1.390190
C13	H28	1.089315
C13	H30	1.090614
C13	H29	1.088804
C14	H33	1.088207
C14	H32	1.084862
C14	H31	1.088126
C15	C16	1.515032
C15	H34	1.092643
C15	H35	1.087188
C16	C19	1.479777
C17	C20	1.385171
C18	C21	1.383128
C18	H36	1.082131
C19	C24	1.395256
C19	C23	1.397276
C20	C22	1.385094
C20	H37	1.081170
C21	C22	1.386005
C21	H38	1.080897
C23	C25	1.382854
C23	H39	1.081811
C24	C26	1.386511
C24	H40	1.080995
C25	C27	1.390097
C25	H41	1.081684
C26	H42	1.081521
C26	C27	1.386995
C27	H43	1.082012

Solvation input


CPCM Dielectric	-0.03771147Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2027.44366301	Eh
Nuclear Repulsion	2811.57622964	Eh
Electronic Energy	-4839.01989265	Eh
One Electron Energy	-8371.44318529	Eh
Two Electron Energy	3532.42329264	Eh
Potential Energy	-4048.94787454	Eh
Kinetic Energy	2021.50421153	Eh
Virial Ratio	2.00293813
Dispersion correction	-0.026771713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.96447	18.68896	-0.27551
y	-5.45068	6.67588	1.22520
z	4.15074	-3.52915	0.62159
μ [Debye]			3.56159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44366301	Eh
Final Single Point Energy	-2027.47043472
CPCM Dielectric	-0.03771147	Eh
Nuclear Repulsion	2811.57622964	Eh
Dispersion correction	-0.026771713	Eh

Report data

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