pyrazoxyfen_CONF12_octanol

Title:	pyrazoxyfen_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376752
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_CONF12_octanol
Cl	2.169041	-0.158954	-2.980830
Cl	5.547066	1.158733	0.954730
O	-2.906972	-1.819943	0.034188
O	-0.564757	0.105110	-1.419629
O	-1.904950	-0.007373	1.712668
N	-1.628345	-3.623421	0.415055
N	-0.367223	-4.097629	0.403545
C	-0.383165	-1.940119	-0.257297
C	-1.695498	-2.351323	0.023175
C	0.394170	-3.106144	0.022005
C	0.096828	-0.669396	-0.750406
C	1.486930	-0.274577	-0.359827
C	1.859997	-3.320699	-0.128140
C	-2.725647	-4.452736	0.851799
C	-3.170338	-0.460619	-0.233006
C	-2.492470	0.458734	0.761648
C	2.467607	0.046394	-1.290857
C	1.790400	-0.141298	0.990871
C	-2.581604	1.919154	0.530557
C	3.723296	0.479377	-0.897965
C	3.029579	0.309350	1.411205
C	3.986069	0.612572	0.455986
C	-3.400380	2.461841	-0.459925
C	-1.826374	2.771772	1.337690
C	-3.463644	3.834965	-0.637985
C	-1.883490	4.141461	1.150600
C	-2.703487	4.674918	0.163517
H	2.221631	-2.992722	-1.102776
H	2.435008	-2.788002	0.629724
H	2.084067	-4.382148	-0.027674
H	-3.502830	-4.507500	0.091509
H	-2.335703	-5.451091	1.024069
H	-3.158077	-4.078204	1.778975
H	-2.911225	-0.201434	-1.259171
H	-4.253302	-0.356314	-0.130779
H	1.039719	-0.389453	1.730597
H	4.481574	0.707198	-1.634483
H	3.242442	0.415566	2.465903
H	-3.999582	1.826630	-1.099401
H	-1.185389	2.362352	2.107436
H	-4.104542	4.248348	-1.405435
H	-1.288220	4.795721	1.773994
H	-2.748976	5.746720	0.019107

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	1.728386
Cl2	C22	1.727353
O3	C9	1.322934
O3	C15	1.410148
O4	C11	1.218775
O5	C16	1.211146
N6	C14	1.443115
N6	C9	1.332784
N6	N7	1.347381
N7	C10	1.307033
C8	C11	1.445091
C8	C10	1.428941
C8	C9	1.403557
C10	C13	1.489035
C11	C12	1.496936
C12	C17	1.389808
C12	C18	1.390770
C13	H30	1.089484
C13	H28	1.090075
C13	H29	1.090303
C14	H31	1.088602
C14	H32	1.085563
C14	H33	1.089461
C15	H34	1.089647
C15	H35	1.092768
C15	C16	1.514613
C16	C19	1.481275
C17	C20	1.385133
C18	C21	1.383954
C18	H36	1.082727
C19	C24	1.395992
C19	C23	1.394976
C20	H37	1.081363
C20	C22	1.385631
C21	H38	1.081194
C21	C22	1.385374
C23	C25	1.386065
C23	H39	1.082343
C24	C26	1.383587
C24	H40	1.082125
C25	C27	1.387719
C25	H41	1.081950
C26	H42	1.082138
C26	C27	1.389714
C27	H43	1.082443

Solvation input


CPCM Dielectric	-0.03220358Eh
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	-2027.45219520	Eh
Nuclear Repulsion	2754.07049930	Eh
Electronic Energy	-4781.52269450	Eh
One Electron Energy	-8256.59831575	Eh
Two Electron Energy	3475.07562125	Eh
Potential Energy	-4048.94634639	Eh
Kinetic Energy	2021.49415119	Eh
Virial Ratio	2.00294735
Dispersion correction	-0.024962696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.27050	23.58833	-1.68217
y	-4.74954	5.41212	0.66258
z	7.93310	-7.66069	0.27242
μ [Debye]			4.64734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.4521952	Eh
Final Single Point Energy	-2027.4771579
CPCM Dielectric	-0.03220358	Eh
Nuclear Repulsion	2754.0704993	Eh
Dispersion correction	-0.024962696	Eh

Report data

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