pyrazoxyfen_CONF238_octanol

Title:	pyrazoxyfen_CONF238_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376722
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_CONF238_octanol
Cl	2.369053	-0.665425	-2.659054
Cl	2.461123	3.662729	0.479562
O	-1.468476	-0.789408	0.232175
O	2.296190	-2.913156	-0.510775
O	-0.763574	1.681089	-2.064374
N	-2.043825	-2.978628	0.716509
N	-1.507946	-4.206776	0.826311
C	0.078466	-2.736412	0.205428
C	-1.135897	-2.072125	0.359107
C	-0.240225	-4.088618	0.509343
C	1.371567	-2.201193	-0.166144
C	1.576012	-0.721344	-0.061453
C	0.659194	-5.270556	0.519166
C	-3.438926	-2.748883	1.010646
C	-1.596460	-0.294694	-1.102423
C	-1.355530	1.200311	-1.123391
C	2.097330	0.038252	-1.104144
C	1.317335	-0.083394	1.148102
C	-1.864240	2.046867	-0.018581
C	2.362420	1.390008	-0.952787
C	1.585104	1.261095	1.331219
C	2.114658	1.982132	0.274065
C	-1.245071	3.277393	0.205757
C	-2.961007	1.679846	0.761436
C	-1.695038	4.114226	1.211370
C	-3.427858	2.534359	1.748472
C	-2.789358	3.744028	1.983529
H	1.529796	-5.106817	1.154616
H	0.125363	-6.143523	0.891939
H	1.029013	-5.500231	-0.480396
H	-3.557390	-2.180093	1.931659
H	-3.924447	-2.218079	0.194276
H	-3.917080	-3.716219	1.129348
H	-0.880002	-0.772078	-1.774287
H	-2.602942	-0.503311	-1.484528
H	0.915059	-0.654162	1.975446
H	2.753905	1.968541	-1.778113
H	1.384000	1.732930	2.282814
H	-0.403519	3.577606	-0.403814
H	-3.481258	0.746494	0.591451
H	-1.196870	5.058191	1.389667
H	-4.289110	2.251221	2.339239
H	-3.146869	4.400866	2.766144

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	1.728219
Cl2	C22	1.728199
O3	C15	1.429081
O3	C9	1.331196
O4	C11	1.216795
O5	C16	1.211201
N6	C14	1.444163
N6	N7	1.344459
N6	C9	1.331847
N7	C10	1.312077
C8	C10	1.422107
C8	C11	1.447976
C8	C9	1.392685
C10	C13	1.485271
C11	C12	1.497568
C12	C17	1.391389
C12	C18	1.391732
C13	H28	1.090209
C13	H29	1.089039
C13	H30	1.090248
C14	H31	1.088954
C14	H33	1.085569
C14	H32	1.088092
C15	H34	1.092066
C15	H35	1.096600
C15	C16	1.514439
C16	C19	1.481907
C17	C20	1.385794
C18	H36	1.082636
C18	C21	1.383070
C19	C24	1.395001
C19	C23	1.395669
C20	C22	1.384616
C20	H37	1.081260
C21	C22	1.384881
C21	H38	1.081020
C23	C25	1.383480
C23	H39	1.081626
C24	H40	1.081990
C24	C26	1.386500
C25	H41	1.082142
C25	C27	1.389537
C26	H42	1.082094
C26	C27	1.387888
C27	H43	1.082468

Solvation input


CPCM Dielectric	-0.03910950Eh
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	-2027.44970401	Eh
Nuclear Repulsion	2844.80440067	Eh
Electronic Energy	-4872.25410468	Eh
One Electron Energy	-8436.41030623	Eh
Two Electron Energy	3564.15620155	Eh
Potential Energy	-4048.94565879	Eh
Kinetic Energy	2021.49595478	Eh
Virial Ratio	2.00294522
Dispersion correction	-0.028828430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.93484	21.71845	-3.21639
y	-10.80102	11.75000	0.94898
z	13.00436	-11.14018	1.86418
μ [Debye]			9.75233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44970401	Eh
Final Single Point Energy	-2027.47853244
CPCM Dielectric	-0.0391095	Eh
Nuclear Repulsion	2844.80440067	Eh
Dispersion correction	-0.028828430	Eh

Report data

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