pyrazoxyfen_CONF184_water

Title:	pyrazoxyfen_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376677
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_CONF184_water
Cl	2.161126	-2.458117	-0.909482
Cl	3.768865	2.346291	-2.590248
O	-0.983518	-1.138046	-1.095119
O	1.324204	-0.823970	2.713921
O	-3.130752	-0.150286	0.213662
N	-1.669740	-2.959096	0.100675
N	-1.482391	-3.621215	1.259557
C	-0.149669	-1.804565	1.187997
C	-0.908211	-1.871539	0.015943
C	-0.592872	-2.935275	1.932922
C	0.949809	-0.943409	1.556597
C	1.674378	-0.176368	0.496939
C	-0.142852	-3.393009	3.271775
C	-2.639936	-3.414171	-0.868238
C	-1.141647	0.266885	-1.006937
C	-2.336398	0.678775	-0.176877
C	2.215583	-0.749342	-0.650427
C	1.846579	1.193626	0.690389
C	-2.489058	2.117418	0.139893
C	2.867488	0.018801	-1.602061
C	2.478811	1.984468	-0.251075
C	2.978147	1.383477	-1.395750
C	-3.555985	2.513936	0.949266
C	-1.599953	3.081213	-0.339370
C	-3.726488	3.847186	1.276498
C	-1.776839	4.416777	-0.013598
C	-2.835883	4.800467	0.797060
H	-0.617718	-4.340296	3.520320
H	0.937312	-3.537122	3.305959
H	-0.398473	-2.672734	4.048805
H	-2.164716	-3.648802	-1.818291
H	-3.102284	-4.314658	-0.478232
H	-3.411203	-2.664007	-1.028913
H	-0.237367	0.746921	-0.636269
H	-1.286508	0.616505	-2.031535
H	1.441511	1.658387	1.579757
H	3.288416	-0.443642	-2.484046
H	2.578090	3.049117	-0.092225
H	-4.253178	1.778494	1.327791
H	-0.765163	2.809873	-0.972156
H	-4.552189	4.144561	1.908901
H	-1.084660	5.157256	-0.390740
H	-2.967889	5.842526	1.057055

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	1.729158
Cl2	C22	1.725999
O3	C9	1.333470
O3	C15	1.416549
O4	C11	1.222226
O5	C16	1.212791
N6	C9	1.330371
N6	C14	1.444703
N6	N7	1.347779
N7	C10	1.309648
C8	C9	1.397706
C8	C11	1.444406
C8	C10	1.424727
C10	C13	1.484778
C11	C12	1.495402
C12	C18	1.394260
C12	C17	1.391995
C13	H29	1.090271
C13	H30	1.089915
C13	H28	1.088405
C14	H32	1.084780
C14	H33	1.087849
C14	H31	1.087882
C15	C16	1.511980
C15	H35	1.092255
C15	H34	1.088830
C16	C19	1.480994
C17	C20	1.385868
C18	C21	1.382571
C18	H36	1.082154
C19	C23	1.396655
C19	C24	1.396102
C20	H37	1.081171
C20	C22	1.384612
C21	H38	1.081003
C21	C22	1.385932
C23	C25	1.383368
C23	H39	1.081774
C24	C26	1.386055
C24	H40	1.082090
C25	H41	1.081734
C25	C27	1.389886
C26	H42	1.081507
C26	C27	1.387789
C27	H43	1.082086

Solvation input


CPCM Dielectric	-0.04442072Eh
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	-2027.44292082	Eh
Nuclear Repulsion	2802.39556334	Eh
Electronic Energy	-4829.83848416	Eh
One Electron Energy	-8351.58130059	Eh
Two Electron Energy	3521.74281643	Eh
Potential Energy	-4048.93147153	Eh
Kinetic Energy	2021.48855071	Eh
Virial Ratio	2.00294554
Dispersion correction	-0.026199656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.52646	23.04239	-0.48407
y	3.80404	-0.95098	2.85306
z	11.02349	-13.17181	-2.14832
μ [Debye]			9.16090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44292082	Eh
Final Single Point Energy	-2027.46912048
CPCM Dielectric	-0.04442072	Eh
Nuclear Repulsion	2802.39556334	Eh
Dispersion correction	-0.026199656	Eh

Report data

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