ipflufenoquin_CONF67_octanol

Title:	ipflufenoquin_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380527
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_CONF67_octanol
C	4.541401	-0.878222	0.868363
C	3.675270	-1.942899	1.139901
C	2.356097	-1.849015	0.787709
C	1.868082	-0.689392	0.151113
C	4.093833	0.259863	0.260949
C	2.743028	0.385101	-0.119223
C	0.139600	0.618320	-0.855262
N	2.342041	1.519638	-0.730761
C	0.519622	-0.538271	-0.241608
F	5.830523	-0.981143	1.208115
H	4.063869	-2.828469	1.625753
H	1.680120	-2.668346	0.994512
F	4.932086	1.265231	0.016640
C	1.097547	1.650968	-1.093765
O	-1.118717	0.898390	-1.271503
H	-0.177175	-1.344359	-0.048841
C	0.679849	2.912645	-1.775058
H	-0.074578	3.449582	-1.196263
H	0.247232	2.714282	-2.757317
H	1.539962	3.565890	-1.903765
C	-2.910166	-0.134390	-0.028567
C	-3.790659	-1.223199	-0.028406
F	-4.576804	-1.445237	1.034309
C	-3.900841	-2.136727	-1.056819
H	-4.619807	-2.942133	-0.980688
C	-3.085065	-2.002265	-2.166210
H	-3.161077	-2.703313	-2.986154
C	-2.159710	-0.978226	-2.205767
H	-1.492761	-0.863990	-3.050752
C	-2.077525	-0.078432	-1.151354
C	-2.936671	0.862977	1.146540
C	-2.283347	0.220397	2.367792
C	-2.263387	2.213052	0.887079
H	-2.305483	0.909754	3.214353
H	-1.239478	-0.012785	2.157246
H	-2.778055	-0.701427	2.671768
H	-1.177836	2.161395	0.860397
H	-2.523391	2.867054	1.721483
H	-2.618257	2.690416	-0.027574
O	-4.289147	1.122334	1.486742
H	-4.678558	1.664633	0.790902

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	1.337109
C1	C2	1.399090
C1	C5	1.365469
C2	H11	1.082264
C2	C3	1.368602
C3	C4	1.410014
C3	H12	1.082135
C4	C6	1.411789
C4	C9	1.412590
C5	C6	1.408861
C5	F13	1.331585
C6	N8	1.349794
C7	C14	1.428604
C7	O15	1.354643
C7	C9	1.363338
N8	C14	1.302991
C9	H16	1.082803
C14	C17	1.493473
O15	C30	1.374020
C17	H18	1.092001
C17	H20	1.087699
C17	H19	1.091484
C21	C30	1.398954
C21	C22	1.400276
C21	C31	1.541532
C22	F23	1.340406
C22	C24	1.379966
C24	H25	1.082306
C24	C26	1.383589
C26	C28	1.380762
C26	H27	1.081459
C28	C30	1.388586
C28	H29	1.082530
C31	O40	1.418519
C31	C33	1.530795
C31	C32	1.526826
C32	H35	1.090122
C32	H34	1.091956
C32	H36	1.089448
C33	H37	1.087107
C33	H39	1.091054
C33	H38	1.091582
O40	H41	0.964325

Solvation input


CPCM Dielectric	-0.02817678Eh
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	-1238.51762430	Eh
Nuclear Repulsion	2216.05406391	Eh
Electronic Energy	-3454.57168821	Eh
One Electron Energy	-6098.69739195	Eh
Two Electron Energy	2644.12570374	Eh
Potential Energy	-2472.05511278	Eh
Kinetic Energy	1233.53748848	Eh
Virial Ratio	2.00403728
Dispersion correction	-0.022155691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.91871	22.36325	-1.55546
y	6.78895	-7.87010	-1.08115
z	-1.07010	0.09364	-0.97646
μ [Debye]			5.41695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.5176243	Eh
Final Single Point Energy	-1238.53977999
CPCM Dielectric	-0.02817678	Eh
Nuclear Repulsion	2216.05406391	Eh
Dispersion correction	-0.022155691	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License