ipflufenoquin_CONF24_gas

Title:	ipflufenoquin_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380575
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_CONF24_gas
C	4.753142	-0.787418	0.750764
C	3.913327	-1.802116	1.224533
C	2.564572	-1.728395	1.009439
C	2.013945	-0.631769	0.317381
C	4.248017	0.287887	0.074497
C	2.859763	0.399225	-0.150969
C	0.194220	0.599509	-0.620922
N	2.396092	1.486411	-0.799755
C	0.632653	-0.498008	0.057451
F	6.065441	-0.878251	0.966493
H	4.352215	-2.635978	1.755469
H	1.913692	-2.513082	1.371905
F	5.057745	1.234209	-0.375866
C	1.121441	1.604225	-1.029952
O	-1.102553	0.851286	-0.925968
H	-0.052215	-1.265858	0.396157
C	0.633187	2.830807	-1.733972
H	0.116023	2.583422	-2.662066
H	1.477663	3.474791	-1.963340
H	-0.074120	3.388769	-1.117887
C	-3.049366	-0.167198	0.035158
C	-3.975776	-1.198484	-0.142827
F	-5.063753	-1.244881	0.652576
C	-3.884030	-2.187783	-1.095774
H	-4.647584	-2.951507	-1.149840
C	-2.814240	-2.163744	-1.974517
H	-2.719981	-2.923086	-2.738204
C	-1.885284	-1.149152	-1.882940
H	-1.058240	-1.094275	-2.578706
C	-2.013342	-0.170264	-0.901707
C	-3.271365	0.863640	1.164226
C	-2.048209	1.696948	1.542557
C	-4.393150	1.815270	0.733662
H	-1.182227	1.079554	1.779748
H	-2.303584	2.253829	2.444066
H	-1.775637	2.415901	0.776079
H	-4.581338	2.549360	1.518719
H	-5.329058	1.293929	0.529197
H	-4.116467	2.354030	-0.172769
O	-3.588403	0.189358	2.364033
H	-4.465885	-0.192447	2.298518

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	1.367029
C1	F10	1.333011
C1	C2	1.399771
C2	H11	1.081592
C2	C3	1.367787
C3	H12	1.082017
C3	C4	1.408802
C4	C9	1.411886
C4	C6	1.413403
C5	C6	1.410844
C5	F13	1.324391
C6	N8	1.348291
C7	O15	1.355753
C7	C14	1.427059
C7	C9	1.362702
N8	C14	1.300618
C9	H16	1.083217
C14	C17	1.496175
O15	C30	1.368828
C17	H19	1.086492
C17	H20	1.091405
C17	H18	1.090879
C21	C30	1.396807
C21	C22	1.397664
C21	C31	1.544896
C22	F23	1.348522
C22	C24	1.376676
C24	C26	1.384636
C24	H25	1.081301
C26	C28	1.378674
C26	H27	1.081066
C28	C30	1.391919
C28	H29	1.082175
C31	O40	1.412341
C31	C32	1.527628
C31	C33	1.532771
C32	H34	1.089660
C32	H35	1.089978
C32	H36	1.085669
C33	H39	1.090153
C33	H38	1.090654
C33	H37	1.091154
O40	H41	0.959188

Total SCF energy

	Value	Units
Total Energy	-1238.49834258	Eh
Nuclear Repulsion	2195.70668236	Eh
Electronic Energy	-3434.20502494	Eh
One Electron Energy	-6057.79861360	Eh
Two Electron Energy	2623.59358867	Eh
Potential Energy	-2472.08041136	Eh
Kinetic Energy	1233.58206879	Eh
Virial Ratio	2.00398536
Dispersion correction	-0.021214352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.46920	26.82508	-1.64413
y	8.18854	-9.04102	-0.85248
z	-0.83342	0.29146	-0.54196
μ [Debye]			4.90481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49834258	Eh
Final Single Point Energy	-1238.51955693
Nuclear Repulsion	2195.70668236	Eh
Dispersion correction	-0.021214352	Eh

Report data

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