ipflufenoquin_CONF21_octanol

Title:	ipflufenoquin_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380549
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_CONF21_octanol
C	4.805057	-0.804613	0.630743
C	4.022207	-1.917342	0.956751
C	2.669268	-1.878054	0.750902
C	2.060808	-0.726081	0.211001
C	4.243296	0.323672	0.106432
C	2.854040	0.395794	-0.116624
C	0.180208	0.515885	-0.581886
N	2.337564	1.530428	-0.633434
C	0.672059	-0.629935	-0.032052
F	6.125781	-0.847804	0.837148
H	4.500899	-2.797800	1.365386
H	2.059559	-2.737021	0.999042
F	5.006535	1.371600	-0.200463
C	1.057712	1.607508	-0.863628
O	-1.113828	0.744889	-0.893037
H	0.034161	-1.470148	0.213011
C	0.506657	2.878637	-1.421213
H	-0.017625	2.712416	-2.363747
H	1.313086	3.587479	-1.595464
H	-0.208725	3.335420	-0.733767
C	-3.108923	-0.185259	0.042169
C	-4.075519	-1.174728	-0.126077
F	-5.182118	-1.172402	0.632706
C	-3.990362	-2.195829	-1.053515
H	-4.781079	-2.932602	-1.109586
C	-2.898404	-2.245713	-1.898976
H	-2.816123	-3.034716	-2.634086
C	-1.924195	-1.268477	-1.813436
H	-1.080591	-1.270950	-2.492082
C	-2.040790	-0.262415	-0.865647
C	-3.178494	0.949169	1.070778
C	-3.554857	2.250500	0.354998
C	-4.159453	0.738599	2.226504
H	-2.852143	2.514420	-0.433886
H	-3.584966	3.078461	1.068350
H	-4.546699	2.170247	-0.091459
H	-3.993077	1.541862	2.948788
H	-3.997398	-0.205427	2.747036
H	-5.202291	0.805381	1.927109
O	-1.873084	1.012793	1.628107
H	-1.847023	1.760540	2.236627

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	1.365102
C1	F10	1.337453
C1	C2	1.399036
C2	C3	1.369073
C2	H11	1.082282
C3	H12	1.082194
C3	C4	1.410233
C4	C9	1.413132
C4	C6	1.412501
C5	C6	1.408896
C5	F13	1.332243
C6	N8	1.349531
C7	O15	1.350477
C7	C14	1.428647
C7	C9	1.362769
N8	C14	1.302671
C9	H16	1.083018
C14	C17	1.493429
O15	C30	1.369186
C17	H20	1.092247
C17	H18	1.091271
C17	H19	1.087726
C21	C30	1.403920
C21	C22	1.393436
C21	C31	1.532907
C22	F23	1.341759
C22	C24	1.382042
C24	C26	1.381906
C24	H25	1.082225
C26	C28	1.382530
C26	H27	1.081519
C28	C30	1.387105
C28	H29	1.082698
C31	C33	1.530465
C31	O40	1.420830
C31	C32	1.532140
C32	H34	1.088944
C32	H35	1.093296
C32	H36	1.090649
C33	H37	1.092981
C33	H39	1.087018
C33	H38	1.090138
O40	H41	0.964418

Solvation input


CPCM Dielectric	-0.02643732Eh
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	-1238.51824297	Eh
Nuclear Repulsion	2199.36866172	Eh
Electronic Energy	-3437.88690470	Eh
One Electron Energy	-6066.50287966	Eh
Two Electron Energy	2628.61597496	Eh
Potential Energy	-2472.05729164	Eh
Kinetic Energy	1233.53904866	Eh
Virial Ratio	2.00403651
Dispersion correction	-0.021003552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.90733	28.45800	-2.44933
y	7.22958	-8.15575	-0.92617
z	0.75671	-0.72916	0.02755
μ [Debye]			6.65629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51824297	Eh
Final Single Point Energy	-1238.53924653
CPCM Dielectric	-0.02643732	Eh
Nuclear Repulsion	2199.36866172	Eh
Dispersion correction	-0.021003552	Eh

Report data

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