pyrazoxyfen_CONF146_water

Title:	pyrazoxyfen_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376691
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_water
Cl	2.420116	-2.302861	-0.846769
Cl	3.239032	2.770829	-2.331345
O	-0.939939	-1.438430	-1.149232
O	1.282135	-1.032566	2.745990
O	-2.729018	-0.193231	0.495568
N	-1.632560	-3.207192	0.088358
N	-1.447832	-3.861126	1.251865
C	-0.119980	-2.039923	1.171848
C	-0.872452	-2.118280	-0.006275
C	-0.560808	-3.169879	1.921490
C	0.899609	-1.110569	1.587197
C	1.509039	-0.184909	0.584784
C	-0.119416	-3.620227	3.265770
C	-2.619889	-3.651760	-0.867797
C	-1.103706	-0.033740	-1.223175
C	-2.039440	0.537917	-0.182691
C	2.195260	-0.615872	-0.545224
C	1.417182	1.184069	0.821942
C	-2.073100	2.010840	-0.033833
C	2.742883	0.285542	-1.444099
C	1.937224	2.105311	-0.069100
C	2.590891	1.640979	-1.199472
C	-2.743103	2.557932	1.062046
C	-1.451143	2.861491	-0.949375
C	-2.777986	3.929175	1.245163
C	-1.501147	4.234717	-0.770937
C	-2.158781	4.769738	0.328148
H	-0.399630	-2.906784	4.040657
H	-0.581000	-4.576595	3.505644
H	0.962401	-3.744063	3.314822
H	-3.125458	-4.514452	-0.446885
H	-3.354899	-2.870519	-1.053451
H	-2.157887	-3.941276	-1.809309
H	-0.141173	0.472871	-1.199511
H	-1.531242	0.159645	-2.210854
H	0.895966	1.537635	1.702018
H	3.278305	-0.064020	-2.316066
H	1.828045	3.164817	0.115119
H	-3.223737	1.910722	1.783555
H	-0.930646	2.470375	-1.813735
H	-3.288091	4.344438	2.103899
H	-1.022378	4.886604	-1.489036
H	-2.190377	5.842003	0.470164

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	1.728416
Cl2	C22	1.725626
O3	C15	1.416136
O3	C9	1.331578
O4	C11	1.222789
O5	C16	1.212489
N6	C14	1.444539
N6	N7	1.347406
N6	C9	1.331334
N7	C10	1.308828
C8	C11	1.440755
C8	C9	1.400117
C8	C10	1.425866
C10	C13	1.484833
C11	C12	1.494350
C12	C17	1.390520
C12	C18	1.392402
C13	H30	1.089986
C13	H28	1.089941
C13	H29	1.088687
C14	H31	1.084898
C14	H32	1.088598
C14	H33	1.087984
C15	C16	1.511621
C15	H35	1.093478
C15	H34	1.087973
C16	C19	1.480809
C17	C20	1.385790
C18	C21	1.383144
C18	H36	1.082224
C19	C24	1.395942
C19	C23	1.396125
C20	H37	1.081294
C20	C22	1.385696
C21	H38	1.080930
C21	C22	1.385866
C23	C25	1.383855
C23	H39	1.081880
C24	H40	1.082131
C24	C26	1.385673
C25	H41	1.081701
C25	C27	1.389560
C26	H42	1.081593
C26	C27	1.388063
C27	H43	1.082090

Solvation input


CPCM Dielectric	-0.04503494Eh
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	-2027.44147420	Eh
Nuclear Repulsion	2844.08825181	Eh
Electronic Energy	-4871.52972601	Eh
One Electron Energy	-8434.99115730	Eh
Two Electron Energy	3563.46143129	Eh
Potential Energy	-4048.93072005	Eh
Kinetic Energy	2021.48924585	Eh
Virial Ratio	2.00294448
Dispersion correction	-0.028056831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.37712	21.58332	-0.79381
y	1.57253	1.18526	2.75779
z	8.68864	-11.35308	-2.66444
μ [Debye]			9.95360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.4414742	Eh
Final Single Point Energy	-2027.46953103
CPCM Dielectric	-0.04503494	Eh
Nuclear Repulsion	2844.08825181	Eh
Dispersion correction	-0.028056831	Eh

Report data

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