ipflufenoquin_CONF59_water

Title:	ipflufenoquin_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380500
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_CONF59_water
C	4.592535	-0.895245	0.867638
C	3.732645	-1.962923	1.145011
C	2.406520	-1.862696	0.822218
C	1.906442	-0.695077	0.210286
C	4.133423	0.249693	0.282833
C	2.775641	0.382445	-0.066795
C	0.160763	0.616672	-0.755836
N	2.361636	1.526628	-0.653420
C	0.550110	-0.541747	-0.152799
F	5.888715	-1.000019	1.180149
H	4.130658	-2.854462	1.611077
H	1.733301	-2.683117	1.031913
F	4.971030	1.255915	0.034214
C	1.109487	1.656981	-0.993127
O	-1.102764	0.896751	-1.159257
H	-0.143691	-1.348312	0.048492
C	0.669109	2.926217	-1.644035
H	-0.091551	3.435558	-1.049189
H	0.234335	2.740429	-2.627555
H	1.515039	3.598107	-1.764416
C	-2.992005	-0.103137	-0.045300
C	-3.894310	-1.172041	-0.104066
F	-4.799319	-1.333568	0.872310
C	-3.912597	-2.123470	-1.102544
H	-4.651539	-2.913409	-1.074589
C	-2.978359	-2.045873	-2.120450
H	-2.976949	-2.778897	-2.915108
C	-2.043200	-1.030948	-2.105959
H	-1.295709	-0.953898	-2.884972
C	-2.057215	-0.089352	-1.085014
C	-3.075512	0.895642	1.115786
C	-2.576402	0.209753	2.392235
C	-2.303831	2.206258	0.946656
H	-1.532651	-0.085359	2.283596
H	-3.152726	-0.678690	2.644914
H	-2.636539	0.900196	3.236319
H	-2.595773	2.860610	1.771774
H	-2.546049	2.721560	0.018245
H	-1.225534	2.086576	1.021577
O	-4.456469	1.229625	1.210088
H	-4.559847	1.815412	1.968835

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	F10	1.337432
C1	C2	1.398672
C1	C5	1.365161
C2	H11	1.081884
C2	C3	1.368520
C3	C4	1.409919
C3	H12	1.081798
C4	C6	1.411855
C4	C9	1.412437
C5	C6	1.408345
C5	F13	1.332621
C6	N8	1.350809
C7	C14	1.427805
C7	O15	1.355615
C7	C9	1.362784
N8	C14	1.303944
C9	H16	1.082786
C14	C17	1.492841
O15	C30	1.374368
C17	H18	1.091730
C17	H20	1.086980
C17	H19	1.091264
C21	C30	1.398223
C21	C22	1.400058
C21	C31	1.533836
C22	F23	1.341060
C22	C24	1.379315
C24	H25	1.082045
C24	C26	1.383819
C26	H27	1.081114
C26	C28	1.380147
C28	C30	1.388931
C28	H29	1.082377
C31	O40	1.423896
C31	C33	1.530298
C31	C32	1.532605
C32	H34	1.090096
C32	H36	1.092156
C32	H35	1.088727
C33	H39	1.087502
C33	H37	1.092807
C33	H38	1.089106
O40	H41	0.964122

Solvation input


CPCM Dielectric	-0.03475895Eh
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	-1238.50893208	Eh
Nuclear Repulsion	2208.54789984	Eh
Electronic Energy	-3447.05683192	Eh
One Electron Energy	-6084.03173672	Eh
Two Electron Energy	2636.97490480	Eh
Potential Energy	-2472.05087728	Eh
Kinetic Energy	1233.54194520	Eh
Virial Ratio	2.00402661
Dispersion correction	-0.021796337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.03392	22.76794	-1.26598
y	6.52920	-7.75394	-1.22474
z	0.97083	-0.69526	0.27557
μ [Debye]			4.53171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.50893208	Eh
Final Single Point Energy	-1238.53072842
CPCM Dielectric	-0.03475895	Eh
Nuclear Repulsion	2208.54789984	Eh
Dispersion correction	-0.021796337	Eh

Report data

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