pyrazoxyfen_CONF20_octanol

Title:	pyrazoxyfen_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376730
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_CONF20_octanol
Cl	0.524862	0.676395	1.390327
Cl	5.690648	1.412523	0.211756
O	-2.726877	-1.846758	-0.969367
O	-0.152300	-0.452067	-2.320485
O	-2.864349	-0.299894	1.222250
N	-1.677995	-3.313632	0.414154
N	-0.474159	-3.665852	0.900304
C	-0.259081	-1.876897	-0.453241
C	-1.601306	-2.268239	-0.405845
C	0.386941	-2.807232	0.415230
C	0.343352	-0.858284	-1.282113
C	1.669653	-0.302021	-0.866190
C	1.829663	-2.944061	0.754532
C	-2.872405	-4.027111	0.795035
C	-2.951001	-0.460616	-1.137143
C	-2.838706	0.298497	0.169825
C	1.851826	0.408500	0.314471
C	2.755641	-0.444460	-1.723209
C	-2.755208	1.776863	0.114828
C	3.082383	0.946459	0.654219
C	4.000621	0.064674	-1.399622
C	4.149046	0.757492	-0.208527
C	-3.111580	2.502801	1.254089
C	-2.292782	2.459763	-1.010864
C	-3.018559	3.882730	1.262223
C	-2.188095	3.842444	-0.994114
C	-2.552209	4.555174	0.138490
H	1.984177	-3.864382	1.316550
H	2.455483	-2.986141	-0.137034
H	2.190419	-2.117936	1.367957
H	-3.636495	-3.335171	1.144757
H	-3.268520	-4.608754	-0.036421
H	-2.613156	-4.702261	1.604555
H	-2.315148	-0.057237	-1.921873
H	-3.983919	-0.364896	-1.482766
H	2.630844	-0.983975	-2.653396
H	3.202430	1.505672	1.571936
H	4.837815	-0.072047	-2.069969
H	-3.473135	1.984366	2.132580
H	-1.979595	1.930728	-1.900363
H	-3.305848	4.437059	2.146033
H	-1.813663	4.361358	-1.866662
H	-2.470016	5.634392	0.148291

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	1.729181
Cl2	C22	1.726916
O3	C15	1.414132
O3	C9	1.327446
O4	C11	1.220205
O5	C16	1.210920
N6	C9	1.330837
N6	N7	1.345222
N6	C14	1.442476
N7	C10	1.309205
C8	C10	1.427273
C8	C11	1.444828
C8	C9	1.398915
C10	C13	1.488387
C11	C12	1.497162
C12	C18	1.390734
C12	C17	1.389960
C13	H28	1.089371
C13	H30	1.090375
C13	H29	1.090097
C14	H31	1.088540
C14	H33	1.085523
C14	H32	1.089282
C15	C16	1.515595
C15	H34	1.087578
C15	H35	1.093406
C16	C19	1.481743
C17	C20	1.385316
C18	C21	1.383438
C18	H36	1.082543
C19	C24	1.395483
C19	C23	1.397105
C20	H37	1.081358
C20	C22	1.384850
C21	C22	1.385906
C21	H38	1.081181
C23	C25	1.383085
C23	H39	1.082240
C24	C26	1.386740
C24	H40	1.081283
C25	H41	1.082098
C25	C27	1.390122
C26	H42	1.082040
C26	C27	1.386851
C27	H43	1.082388

Solvation input


CPCM Dielectric	-0.03132010Eh
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	-2027.45175130	Eh
Nuclear Repulsion	2806.41955070	Eh
Electronic Energy	-4833.87130200	Eh
One Electron Energy	-8361.06909654	Eh
Two Electron Energy	3527.19779454	Eh
Potential Energy	-4048.95087966	Eh
Kinetic Energy	2021.49912836	Eh
Virial Ratio	2.00294466
Dispersion correction	-0.026646902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.59439	19.07637	-0.51802
y	-5.84569	6.83192	0.98623
z	-2.71354	2.01254	-0.70100
μ [Debye]			3.34552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.4517513	Eh
Final Single Point Energy	-2027.4783982
CPCM Dielectric	-0.0313201	Eh
Nuclear Repulsion	2806.4195507	Eh
Dispersion correction	-0.026646902	Eh

Report data

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