pyrazoxyfen_CONF187_gas

Title:	pyrazoxyfen_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376787
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_CONF187_gas
Cl	1.606821	1.496487	-0.544948
Cl	6.654181	-0.277586	-0.550439
O	-2.213977	-0.858881	1.332099
O	0.695950	-1.027165	2.282595
O	-3.727073	1.546570	3.016795
N	-2.051707	-1.552053	-0.851455
N	-1.153288	-1.868775	-1.800184
C	-0.086720	-1.230509	0.079977
C	-1.464550	-1.183593	0.289920
C	0.027736	-1.663235	-1.274160
C	0.929813	-1.023928	1.091507
C	2.346956	-0.827839	0.640257
C	1.245763	-1.924294	-2.090724
C	-3.459695	-1.693437	-1.121497
C	-1.923088	0.326516	2.069495
C	-3.163613	1.206165	2.008157
C	2.752146	0.280687	-0.090346
C	3.315278	-1.745450	1.030007
C	-3.666864	1.589637	0.660006
C	4.074838	0.464943	-0.458417
C	4.640285	-1.595503	0.662193
C	5.008040	-0.487343	-0.085074
C	-2.829726	1.677342	-0.451183
C	-5.020927	1.889674	0.517833
C	-3.342062	2.045035	-1.685611
C	-5.533796	2.238753	-0.718947
C	-4.695036	2.316913	-1.822926
H	0.955612	-2.404331	-3.023343
H	1.771400	-1.001843	-2.338298
H	1.954047	-2.573657	-1.577427
H	-4.032481	-1.044295	-0.465979
H	-3.641634	-1.404542	-2.152378
H	-3.781295	-2.724520	-0.976388
H	-1.707031	0.060895	3.102310
H	-1.057324	0.856536	1.663825
H	3.020805	-2.599028	1.626335
H	4.372034	1.339372	-1.019549
H	5.380785	-2.324214	0.959721
H	-1.767389	1.481099	-0.370304
H	-5.669806	1.835113	1.381841
H	-2.682545	2.115969	-2.539948
H	-6.588736	2.455082	-0.822760
H	-5.096104	2.595276	-2.788651

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	1.731070
Cl2	C22	1.723468
O3	C9	1.324091
O3	C15	1.426021
O4	C11	1.213834
O5	C16	1.204456
N6	C9	1.335385
N6	C14	1.440605
N6	N7	1.344454
N7	C10	1.309109
C8	C9	1.394522
C8	C10	1.426197
C8	C11	1.448864
C10	C13	1.489469
C11	C12	1.500124
C12	C17	1.388088
C12	C18	1.389807
C13	H28	1.088302
C13	H30	1.089409
C13	H29	1.090185
C14	H32	1.085946
C14	H31	1.085897
C14	H33	1.089778
C15	H34	1.088091
C15	C16	1.521988
C15	H35	1.093177
C16	C19	1.489236
C17	C20	1.385258
C18	C21	1.383262
C18	H36	1.082089
C19	C23	1.393999
C19	C24	1.394174
C20	H37	1.080658
C20	C22	1.384594
C21	H38	1.080686
C21	C22	1.386243
C23	C25	1.386181
C23	H39	1.083334
C24	C26	1.383660
C24	H40	1.081911
C25	C27	1.386835
C25	H41	1.081613
C26	C27	1.388667
C26	H42	1.081884
C27	H43	1.082112

Total SCF energy

	Value	Units
Total Energy	-2027.42179457	Eh
Nuclear Repulsion	2750.39497136	Eh
Electronic Energy	-4777.81676592	Eh
One Electron Energy	-8246.86690505	Eh
Two Electron Energy	3469.05013913	Eh
Potential Energy	-4048.97386789	Eh
Kinetic Energy	2021.55207333	Eh
Virial Ratio	2.00290357
Dispersion correction	-0.027335106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.06809	28.78991	-0.27818
y	-4.61984	4.48619	-0.13365
z	-7.56910	6.13605	-1.43305
μ [Debye]			3.72605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42179457	Eh
Final Single Point Energy	-2027.44912967
Nuclear Repulsion	2750.39497136	Eh
Dispersion correction	-0.027335106	Eh

Report data

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