pyrazoxyfen_CONF146_octanol

Title:	pyrazoxyfen_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376749
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_CONF146_octanol
Cl	2.421400	-2.337082	-0.858035
Cl	3.340247	2.714586	-2.357883
O	-0.921323	-1.419129	-1.148113
O	1.314940	-1.032380	2.732455
O	-2.739546	-0.203148	0.484201
N	-1.639798	-3.176795	0.094171
N	-1.461547	-3.829081	1.257807
C	-0.109484	-2.027049	1.170277
C	-0.864342	-2.099346	-0.005612
C	-0.564718	-3.148359	1.924705
C	0.926319	-1.109936	1.578865
C	1.545192	-0.198492	0.566490
C	-0.131799	-3.600535	3.272051
C	-2.618352	-3.628726	-0.864546
C	-1.099528	-0.017172	-1.217184
C	-2.053896	0.538058	-0.183033
C	2.221725	-0.645728	-0.562896
C	1.479747	1.173177	0.797375
C	-2.106578	2.011126	-0.025225
C	2.786569	0.242428	-1.465065
C	2.017486	2.081485	-0.096572
C	2.663052	1.601212	-1.225187
C	-2.785324	2.541162	1.073160
C	-1.497650	2.877085	-0.934812
C	-2.843326	3.910566	1.263366
C	-1.569902	4.248444	-0.749033
C	-2.238202	4.766490	0.351433
H	-0.404175	-2.881209	4.044720
H	-0.607962	-4.550407	3.511997
H	0.948212	-3.738773	3.325565
H	-3.135654	-4.479552	-0.432238
H	-3.344648	-2.845141	-1.074487
H	-2.147410	-3.940190	-1.795466
H	-0.142721	0.500708	-1.178123
H	-1.517405	0.175749	-2.209474
H	0.970564	1.539917	1.679350
H	3.316787	-0.121076	-2.334715
H	1.932033	3.143620	0.086397
H	-3.257384	1.881467	1.789399
H	-0.970049	2.499214	-1.800977
H	-3.361022	4.312450	2.124281
H	-1.101784	4.912722	-1.463403
H	-2.287324	5.837497	0.499466

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	1.728484
Cl2	C22	1.726614
O3	C9	1.330883
O3	C15	1.414924
O4	C11	1.219759
O5	C16	1.210249
N6	N7	1.345845
N6	C14	1.442549
N6	C9	1.331234
N7	C10	1.308601
C8	C11	1.442542
C8	C9	1.399197
C8	C10	1.426091
C10	C13	1.485673
C11	C12	1.496208
C12	C17	1.390406
C12	C18	1.392504
C13	H30	1.090136
C13	H28	1.090246
C13	H29	1.089294
C14	H31	1.085540
C14	H33	1.088765
C14	H32	1.088846
C15	H35	1.093837
C15	C16	1.512801
C15	H34	1.088671
C16	C19	1.482433
C17	C20	1.386282
C18	C21	1.383231
C18	H36	1.082426
C19	C24	1.395717
C19	C23	1.395738
C20	H37	1.081461
C20	C22	1.385313
C21	H38	1.081162
C21	C22	1.386070
C23	H39	1.082144
C23	C25	1.383767
C24	H40	1.082308
C24	C26	1.385770
C25	C27	1.389389
C25	H41	1.081986
C26	C27	1.387812
C26	H42	1.082000
C27	H43	1.082304

Solvation input


CPCM Dielectric	-0.03691556Eh
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	-2027.44946935	Eh
Nuclear Repulsion	2837.05371607	Eh
Electronic Energy	-4864.50318543	Eh
One Electron Energy	-8420.91179091	Eh
Two Electron Energy	3556.40860548	Eh
Potential Energy	-4048.94412781	Eh
Kinetic Energy	2021.49465846	Eh
Virial Ratio	2.00294575
Dispersion correction	-0.027697665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.75527	21.93672	-0.81855
y	1.85083	0.76673	2.61756
z	8.86542	-11.29598	-2.43056
μ [Debye]			9.31465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44946935	Eh
Final Single Point Energy	-2027.47716702
CPCM Dielectric	-0.03691556	Eh
Nuclear Repulsion	2837.05371607	Eh
Dispersion correction	-0.027697665	Eh

Report data

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