pyrazoxyfen_CONF36_gas

Title:	pyrazoxyfen_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376768
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_CONF36_gas
Cl	0.893685	0.523880	1.267321
Cl	5.953001	1.114985	-0.367679
O	-2.689655	-1.730851	-0.975851
O	-0.185476	-0.325644	-2.419202
O	-2.538420	-0.219787	1.221273
N	-1.601835	-3.253902	0.311644
N	-0.384274	-3.654909	0.718700
C	-0.194713	-1.852735	-0.626437
C	-1.542506	-2.195830	-0.493050
C	0.470425	-2.821206	0.186927
C	0.377560	-0.820814	-1.460518
C	1.765829	-0.349995	-1.143992
C	1.925625	-3.015436	0.441283
C	-2.791361	-3.876528	0.831812
C	-2.873635	-0.344141	-1.121105
C	-2.701687	0.393621	0.196315
C	2.093649	0.276496	0.051909
C	2.753139	-0.467665	-2.115617
C	-2.747186	1.877471	0.162522
C	3.377904	0.737048	0.296790
C	4.046386	-0.033130	-1.889410
C	4.348118	0.564072	-0.675385
C	-3.003974	2.588339	-1.008202
C	-2.524482	2.577334	1.347623
C	-3.043158	3.973076	-0.994014
C	-2.557397	3.959565	1.359382
C	-2.818494	4.659949	0.188918
H	2.075220	-3.976287	0.929918
H	2.511008	-3.003264	-0.477387
H	2.330164	-2.242798	1.095305
H	-3.364485	-3.165962	1.426016
H	-3.419726	-4.261594	0.030743
H	-2.473634	-4.700224	1.462694
H	-2.212963	0.060618	-1.889642
H	-3.903276	-0.218509	-1.466465
H	2.502174	-0.921534	-3.065367
H	3.613710	1.228112	1.230092
H	4.807760	-0.148572	-2.647710
H	-3.170937	2.075612	-1.946411
H	-2.322029	2.027808	2.256841
H	-3.243250	4.514790	-1.908530
H	-2.377925	4.495040	2.282019
H	-2.844519	5.741637	0.199136

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	1.725786
Cl2	C22	1.724482
O3	C15	1.406383
O3	C9	1.328628
O4	C11	1.217078
O5	C16	1.205597
N6	N7	1.344974
N6	C9	1.330627
N6	C14	1.439865
N7	C10	1.307040
C8	C10	1.428953
C8	C11	1.445008
C8	C9	1.397159
C10	C13	1.489976
C11	C12	1.499717
C12	C18	1.390209
C12	C17	1.389293
C13	H28	1.088291
C13	H30	1.090122
C13	H29	1.089392
C14	H31	1.089244
C14	H33	1.085098
C14	H32	1.088499
C15	C16	1.519689
C15	H34	1.091314
C15	H35	1.093260
C16	C19	1.484932
C17	C20	1.386141
C18	C21	1.382924
C18	H36	1.082130
C19	C23	1.393509
C19	C24	1.394227
C20	H37	1.080648
C20	C22	1.384327
C21	C22	1.386200
C21	H38	1.080757
C23	C25	1.385364
C23	H39	1.082128
C24	C26	1.382673
C24	H40	1.081501
C25	C27	1.386217
C25	H41	1.081587
C26	H42	1.081759
C26	C27	1.388775
C27	H43	1.082049

Total SCF energy

	Value	Units
Total Energy	-2027.42620316	Eh
Nuclear Repulsion	2787.84510505	Eh
Electronic Energy	-4815.27130821	Eh
One Electron Energy	-8323.09863477	Eh
Two Electron Energy	3507.82732656	Eh
Potential Energy	-4048.99557009	Eh
Kinetic Energy	2021.56936693	Eh
Virial Ratio	2.00289717
Dispersion correction	-0.025806408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.56669	20.82094	-0.74575
y	-4.37940	5.15128	0.77188
z	-1.46252	1.14310	-0.31942
μ [Debye]			2.84631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42620316	Eh
Final Single Point Energy	-2027.45200956
Nuclear Repulsion	2787.84510505	Eh
Dispersion correction	-0.025806408	Eh

Report data

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