ipflufenoquin_CONF19_water

Title:	ipflufenoquin_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380518
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
ipflufenoquin_CONF19_water
C	4.785003	-0.822372	0.633524
C	3.996388	-1.937294	0.937144
C	2.647212	-1.891235	0.710628
C	2.049710	-0.732263	0.173168
C	4.233186	0.311792	0.110188
C	2.847931	0.391393	-0.133323
C	0.180044	0.522847	-0.619114
N	2.340237	1.534346	-0.644210
C	0.663560	-0.632524	-0.082178
F	6.102735	-0.866699	0.859133
H	4.464802	-2.822730	1.345725
H	2.029857	-2.749250	0.940672
F	5.007165	1.359293	-0.174783
C	1.061103	1.614590	-0.882993
O	-1.115201	0.762807	-0.928271
H	0.024994	-1.476116	0.147464
C	0.509241	2.888341	-1.430948
H	-0.215363	3.330365	-0.743681
H	-0.007231	2.726545	-2.378214
H	1.309783	3.605690	-1.592470
C	-3.085237	-0.184717	0.050547
C	-4.040970	-1.189018	-0.092607
F	-5.118301	-1.210207	0.706458
C	-3.967685	-2.206861	-1.024568
H	-4.746677	-2.956803	-1.057862
C	-2.903374	-2.236146	-1.905817
H	-2.832709	-3.019985	-2.647101
C	-1.941709	-1.244958	-1.844683
H	-1.117022	-1.233466	-2.545526
C	-2.042625	-0.247233	-0.886468
C	-3.145651	0.946424	1.084148
C	-3.543278	2.248696	0.383361
C	-4.106763	0.728872	2.255249
H	-4.540122	2.161072	-0.048950
H	-2.853434	2.530536	-0.409884
H	-3.572766	3.065214	1.109072
H	-5.152679	0.792796	1.967304
H	-3.931394	1.534387	2.972130
H	-3.933702	-0.213653	2.772749
O	-1.830534	1.024978	1.624108
H	-1.815833	1.765235	2.242714

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C5	1.365544
C1	F10	1.337640
C1	C2	1.398982
C2	C3	1.368834
C2	H11	1.081826
C3	H12	1.081775
C3	C4	1.410350
C4	C6	1.411983
C4	C9	1.412997
C5	C6	1.408746
C5	F13	1.333233
C6	N8	1.350963
C7	C14	1.427515
C7	O15	1.353077
C7	C9	1.362707
N8	C14	1.303703
C9	H16	1.082659
C14	C17	1.492397
O15	C30	1.371876
C17	H20	1.086990
C17	H19	1.090979
C17	H18	1.092141
C21	C30	1.403191
C21	C22	1.393750
C21	C31	1.533447
C22	F23	1.341490
C22	C24	1.382001
C24	C26	1.382105
C24	H25	1.081827
C26	C28	1.382386
C26	H27	1.081156
C28	H29	1.082322
C28	C30	1.387017
C31	C33	1.530537
C31	C32	1.531379
C31	O40	1.423819
C32	H36	1.092807
C32	H34	1.090077
C32	H35	1.088373
C33	H38	1.092487
C33	H37	1.086710
C33	H39	1.089087
O40	H41	0.964816

Solvation input


CPCM Dielectric	-0.03163306Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
C	1.8500
N	1.8900
F	1.7300
H	1.2000
O	1.5200

Total SCF energy

	Value	Units
Total Energy	-1238.50946737	Eh
Nuclear Repulsion	2201.06648905	Eh
Electronic Energy	-3439.57595642	Eh
One Electron Energy	-6070.08067406	Eh
Two Electron Energy	2630.50471764	Eh
Potential Energy	-2472.05092664	Eh
Kinetic Energy	1233.54145927	Eh
Virial Ratio	2.00402744
Dispersion correction	-0.021020007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.90326	28.32608	-2.57718
y	7.32357	-8.34259	-1.01902
z	0.67047	-0.66719	0.00328
μ [Debye]			7.04416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.50946737	Eh
Final Single Point Energy	-1238.53048738
CPCM Dielectric	-0.03163306	Eh
Nuclear Repulsion	2201.06648905	Eh
Dispersion correction	-0.021020007	Eh

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