pyrazoxyfen_CONF51_octanol

Title:	pyrazoxyfen_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376707
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_CONF51_octanol
Cl	2.382008	-2.394573	-2.001317
Cl	6.544303	0.245031	0.121673
O	-2.473354	-1.057560	-0.820301
O	0.161247	0.371088	-1.638978
O	-3.382060	0.221924	1.362552
N	-1.768458	-2.455836	0.838884
N	-0.685275	-2.810390	1.555533
C	-0.145154	-1.152349	0.128240
C	-1.507176	-1.466192	-0.007767
C	0.295205	-2.040729	1.157615
C	0.626361	-0.282540	-0.719242
C	2.104784	-0.186355	-0.478070
C	1.628944	-2.185964	1.802389
C	-3.026905	-3.138127	1.024069
C	-2.786292	0.319071	-0.931074
C	-3.343316	0.890301	0.353472
C	2.993126	-1.082358	-1.052971
C	2.616188	0.863536	0.272993
C	-3.817611	2.295697	0.326745
C	4.362125	-0.966031	-0.877889
C	3.979869	1.006556	0.465407
C	4.839197	0.085699	-0.113096
C	-4.353884	2.845449	1.492705
C	-3.744377	3.079794	-0.825661
C	-4.806165	4.153001	1.505070
C	-4.194704	4.390379	-0.809254
C	-4.724748	4.928460	0.354590
H	1.542966	-2.859247	2.654499
H	2.373215	-2.608455	1.127150
H	2.015017	-1.233276	2.162857
H	-3.827269	-2.428490	1.217704
H	-3.281224	-3.736242	0.150083
H	-2.923997	-3.795864	1.881302
H	-1.920476	0.901746	-1.251515
H	-3.535177	0.382268	-1.722597
H	1.939372	1.576741	0.726085
H	5.038477	-1.678930	-1.329421
H	4.362882	1.826473	1.057311
H	-4.418325	2.248031	2.392694
H	-3.333552	2.685994	-1.746172
H	-5.221676	4.570958	2.412623
H	-4.131275	4.991116	-1.706801
H	-5.076546	5.952064	0.365520

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	1.730530
Cl2	C22	1.728551
O3	C15	1.416091
O3	C9	1.326911
O4	C11	1.220440
O5	C16	1.210980
N6	C9	1.328338
N6	N7	1.346321
N6	C14	1.443435
N7	C10	1.308456
C8	C10	1.429247
C8	C9	1.404315
C8	C11	1.438759
C10	C13	1.488518
C11	C12	1.501050
C12	C17	1.386537
C12	C18	1.388489
C13	H30	1.089314
C13	H28	1.089401
C13	H29	1.090131
C14	H33	1.085383
C14	H31	1.087043
C14	H32	1.089161
C15	C16	1.512163
C15	H34	1.091710
C15	H35	1.091481
C16	C19	1.483512
C17	C20	1.385043
C18	C21	1.384595
C18	H36	1.082605
C19	C24	1.395783
C19	C23	1.396166
C20	C22	1.385151
C20	H37	1.081461
C21	H38	1.081348
C21	C22	1.386033
C23	H39	1.082147
C23	C25	1.383620
C24	H40	1.082218
C24	C26	1.385892
C25	C27	1.389809
C25	H41	1.082123
C26	C27	1.387448
C26	H42	1.081896
C27	H43	1.082426

Solvation input


CPCM Dielectric	-0.03171723Eh
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	-2027.45378390	Eh
Nuclear Repulsion	2667.66021619	Eh
Electronic Energy	-4695.11400009	Eh
One Electron Energy	-8083.19975290	Eh
Two Electron Energy	3388.08575281	Eh
Potential Energy	-4048.94700731	Eh
Kinetic Energy	2021.49322341	Eh
Virial Ratio	2.00294859
Dispersion correction	-0.023464825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.65232	30.29811	-1.35421
y	9.28951	-7.66728	1.62223
z	10.55620	-10.40556	0.15063
μ [Debye]			5.38490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.4537839	Eh
Final Single Point Energy	-2027.47724872
CPCM Dielectric	-0.03171723	Eh
Nuclear Repulsion	2667.66021619	Eh
Dispersion correction	-0.023464825	Eh

Report data

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