flupoxam_CONF54_gas

Title:	flupoxam_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371929
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_CONF54_gas
Cl	1.395618	-4.412783	-0.028265
F	5.016527	-0.234266	-0.359819
F	3.810016	1.376843	-1.211475
F	4.923237	2.141609	1.045176
F	4.195260	0.430673	2.131143
F	2.806424	1.874196	1.338026
O	2.751792	-1.527662	0.539921
O	-6.838881	-0.156237	0.643084
N	-2.809973	-0.290640	-0.159703
N	-4.076408	-0.579378	0.139259
N	-3.833177	1.617546	-0.209997
N	-6.495535	2.064757	0.310281
C	-1.815641	-1.291476	-0.110529
C	0.369067	-2.001350	0.636403
C	-0.644985	-1.055809	0.592101
C	1.638738	-1.691709	1.384475
C	-2.671911	1.040382	-0.384232
C	-2.013949	-2.501191	-0.753320
C	0.168613	-3.203493	-0.039199
C	2.670847	-0.474789	-0.372456
C	-1.429561	1.703611	-0.785801
C	-1.016454	-3.460333	-0.711681
C	3.866700	0.451661	-0.219822
C	-4.658219	0.592373	0.101629
C	-1.061416	2.891784	-0.161929
C	-0.623482	1.179389	-1.794822
C	3.955348	1.234969	1.103607
C	0.114641	3.530930	-0.520611
C	0.545093	1.828350	-2.158044
C	0.922264	2.999139	-1.514879
C	-6.112905	0.772107	0.379856
H	-0.515308	-0.121956	1.124772
H	1.472878	-0.801027	2.003103
H	1.897177	-2.509518	2.058023
H	-2.941309	-2.695189	-1.274457
H	2.693454	-0.861378	-1.398494
H	1.754516	0.117440	-0.282622
H	-1.158746	-4.409768	-1.208344
H	-1.696237	3.305894	0.610155
H	-0.913900	0.271353	-2.307549
H	0.401798	4.446274	-0.021217
H	1.161002	1.421262	-2.948814
H	1.839774	3.498425	-1.794350
H	-5.840759	2.785007	0.061637
H	-7.457354	2.301891	0.472327

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	1.722801
F2	C23	1.346179
F3	C23	1.357406
F4	C27	1.327486
F5	C27	1.326755
F6	C27	1.335511
O7	C16	1.406795
O7	C20	1.395538
O8	C31	1.207540
N9	C13	1.411661
N9	N10	1.332894
N9	C17	1.356869
N10	C24	1.308786
N11	C24	1.352326
N11	C17	1.308440
N12	H44	1.004647
N12	C31	1.349885
N12	H45	1.003786
C13	C15	1.385519
C13	C18	1.384166
C14	C16	1.505840
C14	C19	1.393473
C14	C15	1.387196
C15	H32	1.082883
C16	H34	1.090536
C16	H33	1.097053
C17	C21	1.464433
C18	H35	1.081303
C18	C22	1.384443
C19	C22	1.386572
C20	H36	1.096684
C20	H37	1.094746
C20	C23	1.520418
C21	C25	1.391583
C21	C26	1.393806
C22	H38	1.080901
C23	C27	1.540420
C24	C31	1.491920
C25	C28	1.385738
C25	H39	1.081942
C26	H40	1.082479
C26	C29	1.385153
C28	C30	1.386948
C28	H41	1.081530
C29	H42	1.081842
C29	C30	1.388044
C30	H43	1.081303

Total SCF energy

	Value	Units
Total Energy	-2061.53871113	Eh
Nuclear Repulsion	3402.32675400	Eh
Electronic Energy	-5463.86546513	Eh
One Electron Energy	-9601.26147438	Eh
Two Electron Energy	4137.39600926	Eh
Potential Energy	-4116.48764024	Eh
Kinetic Energy	2054.94892911	Eh
Virial Ratio	2.00320679
Dispersion correction	-0.027234318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.51791	31.18848	0.67057
y	7.07352	-6.03821	1.03531
z	-7.36740	6.74117	-0.62623
μ [Debye]			3.51624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.53871113	Eh
Final Single Point Energy	-2061.56594544
Nuclear Repulsion	3402.326754	Eh
Dispersion correction	-0.027234318	Eh

Report data

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