pyrazoxyfen_CONF23_water

Title:	pyrazoxyfen_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376667
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_CONF23_water
Cl	0.400862	0.607109	-1.354790
Cl	5.636798	1.456780	-0.684018
O	-2.582731	-1.805806	1.342102
O	0.138445	-0.518080	2.460778
O	-3.021097	-0.388373	-0.891338
N	-1.702617	-3.305137	-0.138009
N	-0.557746	-3.661608	-0.755878
C	-0.186527	-1.884667	0.578664
C	-1.529708	-2.260729	0.667536
C	0.355892	-2.810706	-0.358465
C	0.508915	-0.885408	1.355252
C	1.770234	-0.305356	0.803414
C	1.751797	-2.937209	-0.856079
C	-2.946561	-3.984341	-0.418680
C	-2.764852	-0.404885	1.459634
C	-2.839311	0.273536	0.109082
C	1.826433	0.380978	-0.404484
C	2.933941	-0.402818	1.560013
C	-2.732914	1.749422	0.053605
C	3.008477	0.934686	-0.869024
C	4.131714	0.124186	1.111988
C	4.153717	0.787354	-0.104694
C	-2.201630	2.501985	1.101651
C	-3.142813	2.400607	-1.112762
C	-2.082530	3.878431	0.983721
C	-3.030499	3.774772	-1.223559
C	-2.496820	4.516537	-0.176023
H	1.867987	-3.875869	-1.395464
H	2.012735	-2.129453	-1.541089
H	2.477566	-2.922616	-0.043608
H	-3.704411	-3.274510	-0.743952
H	-2.766117	-4.694773	-1.218432
H	-3.309805	-4.522792	0.454474
H	-3.730147	-0.267177	1.954005
H	-2.012272	0.031742	2.112050
H	2.910454	-0.921745	2.509299
H	3.031372	1.474159	-1.805686
H	5.028086	0.021169	1.707037
H	-1.853178	2.033723	2.011461
H	-3.559058	1.834259	-1.935124
H	-1.658939	4.450311	1.798118
H	-3.357248	4.270099	-2.128002
H	-2.402382	5.590657	-0.266326

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	1.728140
Cl2	C22	1.727216
O3	C15	1.417590
O3	C9	1.330734
O4	C11	1.222442
O5	C16	1.213264
N6	C14	1.444815
N6	N7	1.348912
N6	C9	1.330259
N7	C10	1.310231
C8	C11	1.444038
C8	C9	1.397661
C8	C10	1.424773
C10	C13	1.487338
C11	C12	1.493958
C12	C18	1.391458
C12	C17	1.390407
C13	H30	1.089524
C13	H29	1.090778
C13	H28	1.088815
C14	H33	1.088243
C14	H32	1.084840
C14	H31	1.088117
C15	C16	1.513205
C15	H34	1.093234
C15	H35	1.087505
C16	C19	1.480756
C17	C20	1.385503
C18	C21	1.383156
C18	H36	1.082119
C19	C23	1.395354
C19	C24	1.397309
C20	C22	1.384732
C20	H37	1.081153
C21	C22	1.385854
C21	H38	1.080823
C23	C25	1.386613
C23	H39	1.080945
C24	C26	1.383192
C24	H40	1.081799
C25	H41	1.081535
C25	C27	1.387019
C26	C27	1.390094
C26	H42	1.081726
C27	H43	1.082038

Solvation input


CPCM Dielectric	-0.03794948Eh
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	-2027.44362252	Eh
Nuclear Repulsion	2809.82709562	Eh
Electronic Energy	-4837.27071814	Eh
One Electron Energy	-8367.95156490	Eh
Two Electron Energy	3530.68084676	Eh
Potential Energy	-4048.93946425	Eh
Kinetic Energy	2021.49584172	Eh
Virial Ratio	2.00294227
Dispersion correction	-0.026690488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.08183	18.78729	-0.29454
y	-5.40880	6.66082	1.25202
z	3.70935	-3.09580	0.61356
μ [Debye]			3.62219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44362252	Eh
Final Single Point Energy	-2027.47031301
CPCM Dielectric	-0.03794948	Eh
Nuclear Repulsion	2809.82709562	Eh
Dispersion correction	-0.026690488	Eh

Report data

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