flupoxam_CONF75_gas

Title:	flupoxam_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371913
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF75_gas
Cl	2.001550	-3.938451	-1.266160
F	4.064617	0.066708	2.910711
F	4.899488	0.187507	0.894704
F	2.409048	0.972332	-0.030699
F	3.372857	2.270506	1.395126
F	1.702680	1.061988	2.006051
O	2.182497	-1.735187	2.074803
O	-5.120806	0.369693	2.756880
N	-2.225394	0.023615	-0.149874
N	-3.023785	-0.150169	0.904909
N	-3.652907	1.649081	-0.261665
N	-5.745287	2.122571	1.454821
C	-1.212482	-0.923132	-0.420810
C	0.556467	-2.346055	0.404363
C	-0.433688	-1.392117	0.620204
C	1.376163	-2.784180	1.592394
C	-2.602427	1.128085	-0.843910
C	-1.020917	-1.400847	-1.710155
C	0.758224	-2.789663	-0.898471
C	3.285659	-1.445330	1.273051
C	-1.926698	1.686664	-2.015305
C	-0.025414	-2.327455	-1.947383
C	3.768882	-0.045727	1.602067
C	-3.868786	0.842664	0.800648
C	-0.537409	1.759381	-2.089024
C	-2.698000	2.211335	-3.049106
C	2.787908	1.088818	1.248084
C	0.069574	2.334775	-3.192629
C	-2.085999	2.779645	-4.153694
C	-0.701902	2.839669	-4.229235
C	-4.968069	1.068957	1.784283
H	-0.609928	-1.023479	1.622600
H	0.707934	-3.045732	2.413633
H	1.969855	-3.674103	1.361828
H	-1.643245	-1.060594	-2.525904
H	4.117102	-2.140410	1.456466
H	3.060598	-1.490529	0.201081
H	0.137689	-2.700954	-2.948209
H	0.074237	1.388970	-1.277654
H	-3.776867	2.171907	-2.979808
H	1.148476	2.397214	-3.236824
H	-2.691395	3.179287	-4.956121
H	-0.225037	3.287046	-5.091146
H	-5.532148	2.690455	0.653973
H	-6.497444	2.387688	2.064446

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	C19	1.732273
F2	C23	1.346347
F3	C23	1.353895
F4	C27	1.338802
F5	C27	1.326715
F6	C27	1.323992
O7	C20	1.394199
O7	C16	1.408289
O8	C31	1.207578
N9	C17	1.357827
N9	C13	1.412702
N9	N10	1.334240
N10	C24	1.307905
N11	C17	1.309181
N11	C24	1.351081
N12	H44	1.004628
N12	H45	1.003828
N12	C31	1.350080
C13	C15	1.382092
C13	C18	1.388279
C14	C16	1.508401
C14	C19	1.390996
C14	C15	1.391759
C15	H32	1.082475
C16	H34	1.094346
C16	H33	1.090584
C17	C21	1.463143
C18	H35	1.080977
C18	C22	1.380545
C19	C22	1.388503
C20	C23	1.516788
C20	H36	1.099125
C20	H37	1.096273
C21	C25	1.393143
C21	C26	1.392455
C22	H38	1.080628
C23	C27	1.541041
C24	C31	1.492370
C25	C28	1.384720
C25	H39	1.081497
C26	H40	1.081809
C26	C29	1.384787
C28	H41	1.081611
C28	C30	1.387316
C29	H42	1.081715
C29	C30	1.387456
C30	H43	1.081867

Total SCF energy

	Value	Units
Total Energy	-2061.54079462	Eh
Nuclear Repulsion	3391.50079462	Eh
Electronic Energy	-5453.04158924	Eh
One Electron Energy	-9580.11215550	Eh
Two Electron Energy	4127.07056627	Eh
Potential Energy	-4116.47680346	Eh
Kinetic Energy	2054.93600884	Eh
Virial Ratio	2.00321411
Dispersion correction	-0.024863956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.32639	27.74042	0.41403
y	3.18807	-3.09895	0.08912
z	-17.28722	14.96535	-2.32187
μ [Debye]			5.99911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54079462	Eh
Final Single Point Energy	-2061.56565857
Nuclear Repulsion	3391.50079462	Eh
Dispersion correction	-0.024863956	Eh

Report data

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