pyrazoxyfen_CONF16_octanol

Title:	pyrazoxyfen_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376744
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_CONF16_octanol
Cl	0.342504	0.568711	-1.465902
Cl	5.579526	1.473658	-0.874929
O	-2.597000	-1.821391	1.357830
O	0.122547	-0.425496	2.388600
O	-3.042635	-0.360589	-0.846811
N	-1.709461	-3.329714	-0.097811
N	-0.567078	-3.691701	-0.711178
C	-0.205799	-1.870005	0.564754
C	-1.542849	-2.263714	0.681595
C	0.339124	-2.818180	-0.351254
C	0.485759	-0.833382	1.297238
C	1.737831	-0.261112	0.710657
C	1.731669	-2.953503	-0.859166
C	-2.937701	-4.048648	-0.334325
C	-2.793864	-0.427568	1.503155
C	-2.850883	0.278685	0.163326
C	1.777892	0.384774	-0.520403
C	2.909231	-0.322498	1.459086
C	-2.719524	1.754066	0.138646
C	2.952427	0.928409	-1.015362
C	4.098961	0.197186	0.981982
C	4.106567	0.815231	-0.258407
C	-3.197275	2.444790	-0.978039
C	-2.087352	2.464447	1.159424
C	-3.054944	3.817886	-1.064737
C	-1.934407	3.839363	1.062639
C	-2.418420	4.517499	-0.045928
H	2.464934	-2.929354	-0.053166
H	1.837428	-3.903215	-1.382205
H	1.991519	-2.160794	-1.561521
H	-3.247504	-4.606825	0.548180
H	-3.732880	-3.363396	-0.622678
H	-2.763251	-4.745740	-1.147851
H	-3.771705	-0.310723	1.978141
H	-2.059709	-0.001047	2.182612
H	2.896102	-0.807158	2.427003
H	2.963190	1.434091	-1.971152
H	5.002269	0.123086	1.571539
H	-3.689301	1.906130	-1.777545
H	-1.680796	1.961596	2.025771
H	-3.435726	4.344952	-1.929766
H	-1.429701	4.378629	1.853376
H	-2.298271	5.590740	-0.119231

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	1.728624
Cl2	C22	1.727204
O3	C9	1.328224
O3	C15	1.415139
O4	C11	1.220395
O5	C16	1.210709
N6	C9	1.331011
N6	C14	1.442698
N6	N7	1.346214
N7	C10	1.309117
C8	C9	1.398700
C8	C11	1.445466
C8	C10	1.426551
C10	C13	1.488445
C11	C12	1.496414
C12	C18	1.391435
C12	C17	1.390785
C13	H28	1.089907
C13	H30	1.090510
C13	H29	1.089361
C14	H31	1.089199
C14	H33	1.085447
C14	H32	1.088590
C15	C16	1.515647
C15	H34	1.093361
C15	H35	1.087458
C16	C19	1.481423
C17	C20	1.385661
C18	C21	1.383169
C18	H36	1.082558
C19	C24	1.395088
C19	C23	1.397258
C20	C22	1.384857
C20	H37	1.081372
C21	C22	1.385858
C21	H38	1.081219
C23	C25	1.383173
C23	H39	1.082337
C24	C26	1.386778
C24	H40	1.081066
C25	C27	1.390177
C25	H41	1.082159
C26	C27	1.386744
C26	H42	1.082036
C27	H43	1.082430

Solvation input


CPCM Dielectric	-0.03117114Eh
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	-2027.45168233	Eh
Nuclear Repulsion	2812.51893775	Eh
Electronic Energy	-4839.97062008	Eh
One Electron Energy	-8373.20985793	Eh
Two Electron Energy	3533.23923785	Eh
Potential Energy	-4048.94781239	Eh
Kinetic Energy	2021.49613006	Eh
Virial Ratio	2.00294611
Dispersion correction	-0.026814010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.67060	18.33509	-0.33551
y	-5.62492	6.71980	1.09488
z	4.90203	-4.22992	0.67211
μ [Debye]			3.37501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.45168233	Eh
Final Single Point Energy	-2027.47849634
CPCM Dielectric	-0.03117114	Eh
Nuclear Repulsion	2812.51893775	Eh
Dispersion correction	-0.026814010	Eh

Report data

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