ipflufenoquin_CONF45_octanol

Title:	ipflufenoquin_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380540
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_CONF45_octanol
C	4.451151	-0.749038	1.018009
C	3.647938	-1.885385	1.158886
C	2.364380	-1.868346	0.684911
C	1.850645	-0.715201	0.057989
C	3.981891	0.378746	0.407816
C	2.666599	0.426992	-0.093944
C	0.110892	0.530081	-1.006789
N	2.236603	1.559858	-0.689518
C	0.526441	-0.630902	-0.425552
F	5.699818	-0.769369	1.494687
H	4.055189	-2.762495	1.644739
H	1.734340	-2.741528	0.793501
F	4.763624	1.450019	0.287469
C	1.014621	1.629520	-1.135812
O	-1.134361	0.752940	-1.481845
H	-0.129103	-1.485809	-0.314743
C	0.554697	2.895818	-1.779591
H	1.367822	3.618144	-1.802007
H	-0.282272	3.334629	-1.232849
H	0.214696	2.727984	-2.803320
C	-2.852242	-0.181903	-0.039915
C	-3.834694	-1.173281	0.009316
F	-4.626264	-1.256155	1.093870
C	-4.080404	-2.096658	-0.985523
H	-4.864049	-2.831178	-0.853651
C	-3.317462	-2.050656	-2.138026
H	-3.490027	-2.760281	-2.935514
C	-2.332549	-1.089419	-2.257430
H	-1.724306	-1.028521	-3.150793
C	-2.113019	-0.178562	-1.232409
C	-2.692989	0.810527	1.134447
C	-3.957080	1.662659	1.250344
C	-2.389979	0.065654	2.437083
H	-4.127296	2.227751	0.332161
H	-3.845543	2.374878	2.069906
H	-4.847264	1.071686	1.448247
H	-3.187468	-0.595870	2.760552
H	-2.225344	0.791812	3.235417
H	-1.481392	-0.533520	2.335171
O	-1.651525	1.738734	0.914673
H	-0.825560	1.368834	1.245916

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	1.336714
C1	C2	1.398671
C1	C5	1.365444
C2	H11	1.082233
C2	C3	1.368380
C3	H12	1.082215
C3	C4	1.409503
C4	C6	1.411903
C4	C9	1.412244
C5	C6	1.408575
C5	F13	1.331621
C6	N8	1.350182
C7	O15	1.351295
C7	C14	1.429034
C7	C9	1.363231
N8	C14	1.302794
C9	H16	1.082997
C14	C17	1.493148
O15	C30	1.373931
C17	H18	1.087856
C17	H19	1.091787
C17	H20	1.091691
C21	C30	1.403034
C21	C31	1.545770
C21	C22	1.396591
C22	F23	1.345254
C22	C24	1.379385
C24	H25	1.082132
C24	C26	1.382917
C26	C28	1.381408
C26	H27	1.081357
C28	H29	1.082481
C28	C30	1.388712
C31	C32	1.528884
C31	O40	1.412273
C31	C33	1.530853
C32	H35	1.091503
C32	H36	1.086666
C32	H34	1.091496
C33	H38	1.091672
C33	H37	1.085465
C33	H39	1.093127
O40	H41	0.963725

Solvation input


CPCM Dielectric	-0.02611370Eh
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	-1238.51783926	Eh
Nuclear Repulsion	2228.97565922	Eh
Electronic Energy	-3467.49349848	Eh
One Electron Energy	-6124.69700242	Eh
Two Electron Energy	2657.20350395	Eh
Potential Energy	-2472.06455579	Eh
Kinetic Energy	1233.54671653	Eh
Virial Ratio	2.00402994
Dispersion correction	-0.022007686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.52345	25.65133	-1.87212
y	3.08112	-5.28009	-2.19897
z	-0.19691	0.11610	-0.08081
μ [Debye]			7.34349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51783926	Eh
Final Single Point Energy	-1238.53984694
CPCM Dielectric	-0.0261137	Eh
Nuclear Repulsion	2228.97565922	Eh
Dispersion correction	-0.022007686	Eh

Report data

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