ipflufenoquin_CONF42_octanol

Title:	ipflufenoquin_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380541
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_CONF42_octanol
C	4.735315	-1.040778	0.719494
C	3.862023	-2.010943	1.224561
C	2.512376	-1.847494	1.076093
C	2.000527	-0.708446	0.421242
C	4.268087	0.071564	0.080841
C	2.882745	0.274628	-0.080983
C	0.216546	0.641501	-0.413166
N	2.456290	1.390899	-0.706556
C	0.620376	-0.487428	0.234563
F	6.052647	-1.210930	0.863518
H	4.270380	-2.879859	1.724036
H	1.829059	-2.594025	1.459437
F	5.120418	0.976258	-0.398185
C	1.177561	1.586542	-0.876094
O	-1.086358	0.964665	-0.624109
H	-0.089940	-1.217319	0.604207
C	0.729905	2.830199	-1.571291
H	0.095849	3.443861	-0.928403
H	0.149503	2.600783	-2.466791
H	1.593700	3.422846	-1.864199
C	-3.130284	-0.108541	0.002390
C	-4.001125	-1.156381	-0.311657
F	-5.111222	-1.377057	0.409941
C	-3.794610	-2.053632	-1.344015
H	-4.520806	-2.836809	-1.518555
C	-2.669076	-1.929619	-2.135583
H	-2.498416	-2.616261	-2.953494
C	-1.765395	-0.918123	-1.874776
H	-0.880449	-0.800408	-2.487303
C	-1.998549	-0.042665	-0.823572
C	-3.364060	0.914918	1.136176
C	-2.268343	0.802082	2.198212
C	-3.448378	2.331566	0.566643
H	-2.227505	-0.209287	2.609748
H	-2.489134	1.488852	3.017888
H	-1.276899	1.049420	1.828372
H	-4.217026	2.397178	-0.205555
H	-2.510576	2.670900	0.137751
H	-3.714918	3.025453	1.365954
O	-4.614326	0.728043	1.765771
H	-4.573916	-0.046168	2.337506

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	1.365095
C1	F10	1.336061
C1	C2	1.399626
C2	H11	1.082241
C2	C3	1.367591
C3	H12	1.082212
C3	C4	1.410053
C4	C9	1.410147
C4	C6	1.413143
C5	C6	1.409466
C5	F13	1.332068
C6	N8	1.348802
C7	O15	1.358856
C7	C14	1.425116
C7	C9	1.362759
N8	C14	1.304671
C9	H16	1.083479
C14	C17	1.493445
O15	C30	1.373533
C17	H20	1.087735
C17	H18	1.091748
C17	H19	1.091521
C21	C30	1.402632
C21	C22	1.398198
C21	C31	1.545183
C22	F23	1.342280
C22	C24	1.383283
C24	C26	1.381588
C24	H25	1.082216
C26	C28	1.381225
C26	H27	1.081471
C28	C30	1.387738
C28	H29	1.082671
C31	C33	1.529173
C31	C32	1.530114
C31	O40	1.412260
C32	H36	1.086701
C32	H35	1.091911
C32	H34	1.092656
C33	H39	1.091522
C33	H37	1.091519
C33	H38	1.085619
O40	H41	0.963284

Solvation input


CPCM Dielectric	-0.02775842Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
C	1.8500
N	1.8900
F	1.7300
H	1.2000
O	1.6280

Total SCF energy

	Value	Units
Total Energy	-1238.51790072	Eh
Nuclear Repulsion	2193.91320729	Eh
Electronic Energy	-3432.43110801	Eh
One Electron Energy	-6054.29722330	Eh
Two Electron Energy	2621.86611529	Eh
Potential Energy	-2472.05452029	Eh
Kinetic Energy	1233.53661956	Eh
Virial Ratio	2.00403821
Dispersion correction	-0.021420684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.30092	24.35617	-0.94475
y	8.39930	-10.04041	-1.64110
z	1.47182	-1.26838	0.20344
μ [Debye]			4.84088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51790072	Eh
Final Single Point Energy	-1238.53932141
CPCM Dielectric	-0.02775842	Eh
Nuclear Repulsion	2193.91320729	Eh
Dispersion correction	-0.021420684	Eh

Report data

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