flupoxam_CONF363_gas

Title:	flupoxam_CONF363_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371939
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_CONF363_gas
Cl	1.489300	-4.182604	-1.947626
F	2.943771	-0.420874	3.843894
F	5.042343	-0.271621	3.276101
F	4.236104	1.467312	1.203346
F	3.947619	2.113884	3.237057
F	2.259767	1.466693	2.071415
O	2.372552	-1.196627	1.155004
O	-3.668894	1.453525	3.233678
N	-2.128046	0.181966	-0.362486
N	-2.421021	0.358542	0.926509
N	-3.613381	1.758022	-0.344652
N	-4.871127	2.807108	1.862165
C	-1.256387	-0.862412	-0.748109
C	0.833238	-2.017197	-0.465260
C	-0.033680	-0.993903	-0.107773
C	2.167291	-2.196698	0.199608
C	-2.844540	1.043046	-1.128360
C	-1.645017	-1.748584	-1.739037
C	0.437315	-2.892316	-1.473467
C	3.625495	-1.284949	1.753289
C	-2.762017	1.192092	-2.581880
C	-0.784647	-2.764922	-2.109926
C	3.774743	-0.202204	2.807691
C	-3.318515	1.309962	0.894867
C	-3.926403	1.492799	-3.285302
C	-1.553664	1.096261	-3.269202
C	3.541999	1.243419	2.320382
C	-3.886709	1.671892	-4.657662
C	-1.518512	1.281028	-4.641399
C	-2.683568	1.562592	-5.339669
C	-3.956721	1.850217	2.130292
H	0.236784	-0.298372	0.674276
H	2.213034	-3.193644	0.662135
H	2.958731	-2.174055	-0.564324
H	-2.608871	-1.654374	-2.219547
H	3.771830	-2.250539	2.259486
H	4.436381	-1.179145	1.020570
H	-1.068683	-3.465912	-2.881866
H	-4.860648	1.585176	-2.747952
H	-0.633319	0.897457	-2.736381
H	-4.797597	1.898992	-5.195209
H	-0.574784	1.213470	-5.165642
H	-2.652293	1.704623	-6.411734
H	-5.037739	3.112092	0.919709
H	-5.350031	3.257427	2.620713

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	1.730995
F2	C23	1.346123
F3	C23	1.353158
F4	C27	1.334046
F5	C27	1.327603
F6	C27	1.325124
O7	C16	1.398233
O7	C20	1.391263
O8	C31	1.207340
N9	C17	1.356977
N9	N10	1.333612
N9	C13	1.413938
N10	C24	1.308318
N11	C17	1.310155
N11	C24	1.350597
N12	C31	1.350434
N12	H45	1.003759
N12	H44	1.004489
C13	C18	1.385017
C13	C15	1.386482
C14	C15	1.387975
C14	C16	1.501322
C14	C19	1.392505
C15	H32	1.080979
C16	H33	1.099966
C16	H34	1.100219
C17	C21	1.463470
C18	H35	1.081101
C18	C22	1.382295
C19	C22	1.383655
C20	H37	1.098002
C20	H36	1.100006
C20	C23	1.518676
C21	C25	1.393206
C21	C26	1.393453
C22	H38	1.080720
C23	C27	1.543200
C24	C31	1.491797
C25	C28	1.384566
C25	H39	1.081708
C26	C29	1.385027
C26	H40	1.081876
C28	C30	1.387310
C28	H41	1.081780
C29	C30	1.387161
C29	H42	1.081673
C30	H43	1.081885

Total SCF energy

	Value	Units
Total Energy	-2061.54291042	Eh
Nuclear Repulsion	3252.39495259	Eh
Electronic Energy	-5313.93786301	Eh
One Electron Energy	-9302.32781523	Eh
Two Electron Energy	3988.38995222	Eh
Potential Energy	-4116.45789855	Eh
Kinetic Energy	2054.91498814	Eh
Virial Ratio	2.00322540
Dispersion correction	-0.021968162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.20490	32.26391	0.05901
y	1.17755	-1.65598	-0.47843
z	-28.66904	25.87274	-2.79630
μ [Debye]			7.21247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54291042	Eh
Final Single Point Energy	-2061.56487858
Nuclear Repulsion	3252.39495259	Eh
Dispersion correction	-0.021968162	Eh

Report data

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