flupoxam_CONF23_gas

Title:	flupoxam_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371964
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_CONF23_gas
Cl	1.019697	-4.930797	-0.840061
F	3.478250	0.748425	2.611703
F	5.191470	0.906363	1.271719
F	1.838189	1.749226	0.797574
F	3.299030	1.532046	-0.781415
F	3.626733	2.936612	0.819154
O	2.294169	-1.020008	0.707380
O	-6.206456	0.087958	1.847815
N	-2.551673	-0.329488	0.014381
N	-3.707748	-0.522668	0.650597
N	-3.455177	1.635764	0.133410
N	-5.880513	2.261479	1.271833
C	-1.682767	-1.427521	-0.180827
C	0.522909	-2.381510	-0.095706
C	-0.331601	-1.306386	0.104123
C	1.994382	-2.283480	0.188918
C	-2.409953	0.981624	-0.310655
C	-2.212953	-2.624442	-0.634624
C	-0.018090	-3.572910	-0.569018
C	3.658524	-0.775843	0.814875
C	-1.306069	1.584489	-1.058903
C	-1.371741	-3.704361	-0.827799
C	3.866730	0.638919	1.326138
C	-4.218048	0.680033	0.705880
C	-0.887746	2.864694	-0.705072
C	-0.703151	0.942522	-2.138971
C	3.134724	1.737948	0.525074
C	0.135306	3.483139	-1.403320
C	0.319773	1.565202	-2.833807
C	0.745780	2.832676	-2.464769
C	-5.539465	0.957115	1.339402
H	0.060632	-0.374500	0.484222
H	2.290852	-3.074849	0.891739
H	2.553685	-2.467764	-0.740583
H	-3.273395	-2.712626	-0.824532
H	4.150966	-1.460671	1.520917
H	4.170743	-0.882103	-0.150433
H	-1.766042	-4.645963	-1.182828
H	-1.366445	3.368549	0.123663
H	-1.039317	-0.036834	-2.452660
H	0.459765	4.473673	-1.113966
H	0.780321	1.060369	-3.672295
H	1.547820	3.314280	-3.007966
H	-5.281515	2.927859	0.817428
H	-6.755638	2.563582	1.659530

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	1.730411
F2	C23	1.347437
F3	C23	1.352562
F4	C27	1.324910
F5	C27	1.332781
F6	C27	1.328665
O7	C20	1.390193
O7	C16	1.398226
O8	C31	1.207806
N9	C13	1.413782
N9	N10	1.333641
N9	C17	1.358215
N10	C24	1.307651
N11	C24	1.350228
N11	C17	1.310567
N12	C31	1.349905
N12	H45	1.003703
N12	H44	1.004662
C13	C15	1.386189
C13	C18	1.385514
C14	C16	1.501950
C14	C19	1.391452
C14	C15	1.387808
C15	H32	1.080154
C16	H34	1.100342
C16	H33	1.099144
C17	C21	1.463517
C18	H35	1.080916
C18	C22	1.382454
C19	C22	1.384420
C20	C23	1.518648
C20	H36	1.099993
C20	H37	1.097943
C21	C25	1.392521
C21	C26	1.393621
C22	H38	1.080802
C23	C27	1.544474
C24	C31	1.491398
C25	H39	1.081584
C25	C28	1.384435
C26	H40	1.081918
C26	C29	1.384522
C28	H41	1.081738
C28	C30	1.386526
C29	C30	1.387141
C29	H42	1.081676
C30	H43	1.081792

Total SCF energy

	Value	Units
Total Energy	-2061.54274298	Eh
Nuclear Repulsion	3397.07298121	Eh
Electronic Energy	-5458.61572418	Eh
One Electron Energy	-9591.44563475	Eh
Two Electron Energy	4132.82991056	Eh
Potential Energy	-4116.47409543	Eh
Kinetic Energy	2054.93135245	Eh
Virial Ratio	2.00321733
Dispersion correction	-0.025035497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.02983	22.84590	1.81607
y	1.14543	-0.94501	0.20042
z	-10.73515	9.34377	-1.39138
μ [Debye]			5.83740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54274298	Eh
Final Single Point Energy	-2061.56777847
Nuclear Repulsion	3397.07298121	Eh
Dispersion correction	-0.025035497	Eh

Report data

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