flupoxam_CONF40_gas

Title:	flupoxam_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371936
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_CONF40_gas
Cl	1.161032	-4.823303	-0.846221
F	5.198898	0.729202	0.729322
F	3.660930	0.218175	-0.737999
F	1.839049	1.693557	0.709050
F	3.593400	2.792605	0.118993
F	3.364352	2.142232	2.162391
O	2.171187	-1.078945	1.221712
O	-6.334461	0.011139	1.564087
N	-2.557829	-0.335237	-0.023991
N	-3.750737	-0.552578	0.531258
N	-3.499041	1.613986	0.048105
N	-6.005444	2.192730	1.023752
C	-1.661980	-1.417288	-0.185473
C	0.549656	-2.339364	0.030069
C	-0.342426	-1.292780	0.218872
C	1.992165	-2.225864	0.432877
C	-2.415523	0.980412	-0.330227
C	-2.130938	-2.596388	-0.740786
C	0.074188	-3.507266	-0.559093
C	3.492768	-0.697256	1.435293
C	-1.274966	1.607193	-1.000505
C	-1.253226	-3.648176	-0.927216
C	3.876633	0.494060	0.566314
C	-4.282552	0.641934	0.561701
C	-0.935843	2.911613	-0.647571
C	-0.558781	0.966019	-2.009503
C	3.146528	1.808601	0.890017
C	0.120148	3.552393	-1.272270
C	0.499567	1.610026	-2.628373
C	0.846333	2.900458	-2.257627
C	-5.648137	0.893532	1.106767
H	-0.002779	-0.377152	0.679994
H	2.290407	-3.122991	0.990439
H	2.610902	-2.198442	-0.472976
H	-3.170844	-2.691196	-1.020028
H	3.622120	-0.432539	2.487884
H	4.208010	-1.500837	1.219289
H	-1.597550	-4.574495	-1.364771
H	-1.504039	3.416573	0.121824
H	-0.830971	-0.030770	-2.329144
H	0.380542	4.562074	-0.984409
H	1.050122	1.102812	-3.409042
H	1.675934	3.399139	-2.740543
H	-5.391535	2.870710	0.608352
H	-6.912534	2.476103	1.346818

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	1.730788
F2	C23	1.352867
F3	C23	1.350508
F4	C27	1.324947
F5	C27	1.327568
F6	C27	1.333301
O7	C20	1.392077
O7	C16	1.403472
O8	C31	1.207808
N9	C13	1.414021
N9	N10	1.333630
N9	C17	1.358294
N10	C24	1.307904
N11	C24	1.350021
N11	C17	1.310939
N12	C31	1.349991
N12	H45	1.003735
N12	H44	1.004539
C13	C15	1.385720
C13	C18	1.385125
C14	C19	1.391825
C14	C16	1.501988
C14	C15	1.388090
C15	H32	1.079985
C16	H34	1.097341
C16	H33	1.097570
C17	C21	1.463898
C18	H35	1.080911
C18	C22	1.382531
C19	C22	1.384701
C20	C23	1.523716
C20	H36	1.093048
C20	H37	1.097256
C21	C25	1.393226
C21	C26	1.393593
C22	H38	1.080778
C23	C27	1.538134
C24	C31	1.491717
C25	H39	1.081573
C25	C28	1.384184
C26	H40	1.081594
C26	C29	1.384863
C28	H41	1.081723
C28	C30	1.386828
C29	C30	1.386692
C29	H42	1.081583
C30	H43	1.081725

Total SCF energy

	Value	Units
Total Energy	-2061.54152768	Eh
Nuclear Repulsion	3410.98171756	Eh
Electronic Energy	-5472.52324524	Eh
One Electron Energy	-9619.34048367	Eh
Two Electron Energy	4146.81723842	Eh
Potential Energy	-4116.48022027	Eh
Kinetic Energy	2054.93869259	Eh
Virial Ratio	2.00321315
Dispersion correction	-0.025534991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.63627	23.52327	1.88700
y	2.05958	-1.66931	0.39027
z	-6.15104	5.44110	-0.70994
μ [Debye]			5.21973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54152768	Eh
Final Single Point Energy	-2061.56706267
Nuclear Repulsion	3410.98171756	Eh
Dispersion correction	-0.025534991	Eh

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