pyrazoxyfen_CONF175_water

Title:	pyrazoxyfen_CONF175_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376681
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_CONF175_water
Cl	2.089993	-2.467030	-1.124008
Cl	3.787141	2.387017	-2.557029
O	-0.964520	-1.028645	-1.026288
O	1.546003	-1.074344	2.654085
O	-3.156231	-0.099152	0.248026
N	-1.691296	-2.892091	0.089931
N	-1.484675	-3.627224	1.199473
C	-0.068996	-1.874877	1.166559
C	-0.884068	-1.836046	0.032614
C	-0.532349	-3.025317	1.867267
C	1.093539	-1.093409	1.519522
C	1.783810	-0.279360	0.469587
C	-0.051315	-3.576790	3.159088
C	-2.695781	-3.273540	-0.875263
C	-1.091652	0.368161	-0.825523
C	-2.356398	0.747723	-0.087558
C	2.228349	-0.784944	-0.748666
C	2.027498	1.064294	0.750014
C	-2.566369	2.183188	0.215184
C	2.850665	0.027421	-1.683308
C	2.632198	1.899207	-0.171025
C	3.031839	1.367829	-1.387079
C	-3.721156	2.556785	0.906291
C	-1.648839	3.164956	-0.163218
C	-3.952369	3.885347	1.214623
C	-1.884593	4.495419	0.145845
C	-3.033953	4.856737	0.834904
H	1.020556	-3.773765	3.140667
H	-0.239954	-2.887542	3.982292
H	-0.563252	-4.511866	3.378313
H	-3.454464	-2.501884	-0.978244
H	-2.248435	-3.467742	-1.847861
H	-3.166382	-4.184320	-0.521016
H	-0.229803	0.779773	-0.299980
H	-1.100011	0.814577	-1.821498
H	1.701595	1.473970	1.697163
H	3.197843	-0.383935	-2.621018
H	2.789009	2.943807	0.058762
H	-4.439696	1.805651	1.205804
H	-0.742641	2.911470	-0.698077
H	-4.848535	4.165348	1.751965
H	-1.168517	5.249855	-0.150221
H	-3.214634	5.895803	1.077080

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	1.728999
Cl2	C22	1.725691
O3	C9	1.334032
O3	C15	1.416875
O4	C11	1.221606
O5	C16	1.212249
N6	C9	1.330464
N6	N7	1.346921
N6	C14	1.444331
N7	C10	1.309643
C8	C9	1.397026
C8	C11	1.444563
C8	C10	1.424500
C10	C13	1.484694
C11	C12	1.497168
C12	C18	1.394069
C12	C17	1.391895
C13	H28	1.089975
C13	H29	1.090097
C13	H30	1.088350
C14	H33	1.084655
C14	H32	1.088016
C14	H31	1.087041
C15	H35	1.091478
C15	C16	1.512694
C15	H34	1.090139
C16	C19	1.481992
C17	C20	1.385918
C18	C21	1.382409
C18	H36	1.082191
C19	C23	1.396688
C19	C24	1.396036
C20	H37	1.081224
C20	C22	1.384655
C21	H38	1.081009
C21	C22	1.385952
C23	C25	1.383331
C23	H39	1.081762
C24	C26	1.386085
C24	H40	1.082370
C25	H41	1.081781
C25	C27	1.389702
C26	H42	1.081478
C26	C27	1.387941
C27	H43	1.082106

Solvation input


CPCM Dielectric	-0.04383578Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2027.44339788	Eh
Nuclear Repulsion	2787.15403557	Eh
Electronic Energy	-4814.59743344	Eh
One Electron Energy	-8321.05386283	Eh
Two Electron Energy	3506.45642938	Eh
Potential Energy	-4048.93455502	Eh
Kinetic Energy	2021.49115715	Eh
Virial Ratio	2.00294448
Dispersion correction	-0.025669895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.60804	23.06964	-0.53840
y	3.92939	-0.93175	2.99764
z	11.84036	-13.74586	-1.90550
μ [Debye]			9.13163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44339788	Eh
Final Single Point Energy	-2027.46906777
CPCM Dielectric	-0.04383578	Eh
Nuclear Repulsion	2787.15403557	Eh
Dispersion correction	-0.025669895	Eh

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