flupoxam_CONF53_gas

Title:	flupoxam_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371930
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_CONF53_gas
Cl	1.219296	-4.548962	-0.432944
F	4.085621	0.696067	2.151596
F	4.354112	-0.679657	0.488483
F	5.580924	1.647530	0.042762
F	3.785443	2.767562	0.453211
F	3.872612	1.452428	-1.255652
O	1.778657	-0.705410	1.689927
O	-6.906260	-0.405854	0.692727
N	-2.877627	-0.338455	-0.080502
N	-4.140947	-0.686532	0.160269
N	-3.941524	1.539539	0.109803
N	-6.639182	1.848308	0.597553
C	-1.883816	-1.337396	-0.176942
C	0.301872	-2.154300	0.420720
C	-0.689236	-1.187662	0.508115
C	1.608044	-1.995488	1.160626
C	-2.765294	1.013106	-0.123502
C	-2.135043	-2.472007	-0.930470
C	0.035422	-3.292179	-0.335224
C	2.206611	0.272575	0.787838
C	-1.545289	1.764666	-0.427623
C	-1.167944	-3.457878	-1.001065
C	3.717730	0.449831	0.880038
C	-4.747703	0.466798	0.271218
C	-1.246039	2.899066	0.321807
C	-0.710103	1.399469	-1.481579
C	4.258119	1.601679	0.014163
C	-0.115985	3.647453	0.032698
C	0.413425	2.155800	-1.772947
C	0.716784	3.277270	-1.013397
C	-6.210403	0.569707	0.543215
H	-0.531620	-0.320443	1.134248
H	1.631461	-2.681809	2.010588
H	2.437023	-2.284849	0.508220
H	-3.081007	-2.590169	-1.439842
H	1.925743	0.048590	-0.246833
H	1.720495	1.216203	1.049852
H	-1.347630	-4.355637	-1.575534
H	-1.903844	3.190411	1.129740
H	-0.946484	0.536531	-2.090579
H	0.112276	4.524181	0.623813
H	1.048507	1.875497	-2.602601
H	1.593280	3.867294	-1.243971
H	-6.005247	2.612759	0.445986
H	-7.610689	2.035475	0.766982

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	1.729338
F2	C23	1.346416
F3	C23	1.354268
F4	C27	1.323908
F5	C27	1.332467
F6	C27	1.335411
O7	C20	1.397628
O7	C16	1.404838
O8	C31	1.207597
N9	N10	1.332331
N9	C13	1.412389
N9	C17	1.356903
N10	C24	1.307912
N11	C17	1.309611
N11	C24	1.351574
N12	H44	1.004605
N12	C31	1.349676
N12	H45	1.003775
C13	C18	1.385013
C13	C15	1.385188
C14	C19	1.391839
C14	C16	1.509559
C14	C15	1.387199
C15	H32	1.081182
C16	H34	1.093878
C16	H33	1.092712
C17	C21	1.464836
C18	H35	1.080865
C18	C22	1.382825
C19	C22	1.385240
C20	C23	1.524271
C20	H36	1.095263
C20	H37	1.093341
C21	C25	1.392142
C21	C26	1.393459
C22	H38	1.080867
C23	C27	1.538998
C24	C31	1.491330
C25	C28	1.385889
C25	H39	1.081825
C26	H40	1.082321
C26	C29	1.385369
C28	H41	1.081745
C28	C30	1.387391
C29	H42	1.081769
C29	C30	1.388034
C30	H43	1.081452

Total SCF energy

	Value	Units
Total Energy	-2061.54301829	Eh
Nuclear Repulsion	3369.11173927	Eh
Electronic Energy	-5430.65475756	Eh
One Electron Energy	-9534.67780864	Eh
Two Electron Energy	4104.02305108	Eh
Potential Energy	-4116.47579377	Eh
Kinetic Energy	2054.93277547	Eh
Virial Ratio	2.00321677
Dispersion correction	-0.026613508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.11100	33.05448	0.94349
y	7.58338	-6.38303	1.20035
z	-3.18424	2.36662	-0.81761
μ [Debye]			4.40216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54301829	Eh
Final Single Point Energy	-2061.5696318
Nuclear Repulsion	3369.11173927	Eh
Dispersion correction	-0.026613508	Eh

Report data

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