pyrazoxyfen_CONF177_water

Title:	pyrazoxyfen_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376680
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_CONF177_water
Cl	2.038489	-2.456206	-1.239756
Cl	3.717215	2.442798	-2.533142
O	-0.958506	-0.978134	-0.967873
O	1.663143	-1.227388	2.621932
O	-3.175766	-0.060364	0.270460
N	-1.694527	-2.871654	0.092983
N	-1.464679	-3.660259	1.160516
C	-0.018087	-1.933390	1.158819
C	-0.868322	-1.829221	0.055079
C	-0.479412	-3.106036	1.822102
C	1.171525	-1.189437	1.504158
C	1.835175	-0.340922	0.464687
C	0.036599	-3.725793	3.068733
C	-2.721713	-3.204892	-0.866754
C	-1.065730	0.410824	-0.710303
C	-2.361009	0.786804	-0.025917
C	2.215021	-0.794776	-0.795150
C	2.112231	0.984735	0.794716
C	-2.585072	2.222457	0.267214
C	2.800621	0.053384	-1.721391
C	2.682316	1.854956	-0.115610
C	3.012254	1.376928	-1.373745
C	-3.813803	2.609760	0.806382
C	-1.611359	3.192669	0.022281
C	-4.063903	3.939773	1.093326
C	-1.864401	4.523949	0.313472
C	-3.089183	4.899390	0.847255
H	-0.486931	-4.659594	3.265081
H	1.102445	-3.943660	2.999645
H	-0.105438	-3.071675	3.929036
H	-2.291433	-3.394112	-1.848148
H	-3.215426	-4.107547	-0.523279
H	-3.457424	-2.409347	-0.946500
H	-0.228499	0.779584	-0.116749
H	-1.006316	0.902282	-1.682804
H	1.838702	1.353791	1.774604
H	3.096421	-0.317775	-2.692973
H	2.865219	2.885666	0.154147
H	-4.578094	1.868984	0.999554
H	-0.645913	2.930178	-0.390380
H	-5.019127	4.230179	1.509742
H	-1.102910	5.268054	0.123427
H	-3.284851	5.939476	1.072850

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	1.728927
Cl2	C22	1.725471
O3	C9	1.333759
O3	C15	1.416702
O4	C11	1.221699
O5	C16	1.212172
N6	C9	1.330683
N6	N7	1.346980
N6	C14	1.444733
N7	C10	1.309813
C8	C9	1.397137
C8	C11	1.444957
C8	C10	1.424031
C10	C13	1.484741
C11	C12	1.496967
C12	C18	1.393932
C12	C17	1.391925
C13	H29	1.090077
C13	H30	1.090030
C13	H28	1.088403
C14	H32	1.084672
C14	H31	1.088154
C14	H33	1.086518
C15	H35	1.091247
C15	C16	1.512446
C15	H34	1.090526
C16	C19	1.482305
C17	C20	1.385722
C18	C21	1.382380
C18	H36	1.082220
C19	C23	1.396598
C19	C24	1.396216
C20	C22	1.384708
C20	H37	1.081309
C21	H38	1.081011
C21	C22	1.385739
C23	C25	1.383409
C23	H39	1.081760
C24	C26	1.386048
C24	H40	1.082255
C25	C27	1.389782
C25	H41	1.081754
C26	C27	1.387794
C26	H42	1.081516
C27	H43	1.082108

Solvation input


CPCM Dielectric	-0.04371506Eh
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	-2027.44348750	Eh
Nuclear Repulsion	2782.14938785	Eh
Electronic Energy	-4809.59287535	Eh
One Electron Energy	-8310.96282946	Eh
Two Electron Energy	3501.36995411	Eh
Potential Energy	-4048.93356930	Eh
Kinetic Energy	2021.49008180	Eh
Virial Ratio	2.00294506
Dispersion correction	-0.025583145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.25940	22.71604	-0.54336
y	3.78766	-0.70667	3.08099
z	12.20409	-13.97023	-1.76614
μ [Debye]			9.13175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.4434875	Eh
Final Single Point Energy	-2027.46907065
CPCM Dielectric	-0.04371506	Eh
Nuclear Repulsion	2782.14938785	Eh
Dispersion correction	-0.025583145	Eh

Report data

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