ipflufenoquin_CONF18_octanol

Title:	ipflufenoquin_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380552
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_CONF18_octanol
C	5.207251	-0.673857	0.286219
C	4.746760	-1.592183	1.237583
C	3.409543	-1.659856	1.517780
C	2.499689	-0.812664	0.853088
C	4.348845	0.157451	-0.373795
C	2.964285	0.110650	-0.111596
C	0.309797	0.027467	0.406060
N	2.148991	0.950409	-0.780824
C	1.110283	-0.828501	1.096301
F	6.514299	-0.609610	0.019594
H	5.458648	-2.235330	1.738343
H	3.042693	-2.364431	2.252635
F	4.815105	1.023063	-1.271627
C	0.863873	0.929627	-0.548367
O	-1.025822	0.072748	0.700273
H	0.691878	-1.509887	1.827664
C	-0.003698	1.878108	-1.309006
H	0.613284	2.625952	-1.802315
H	-0.721389	2.387052	-0.665930
H	-0.577101	1.355655	-2.078263
C	-3.278647	0.051414	-0.016899
C	-4.192007	-0.525624	-0.893785
F	-5.501038	-0.253827	-0.774117
C	-3.857566	-1.394737	-1.917098
H	-4.631499	-1.783043	-2.566017
C	-2.534544	-1.753803	-2.074212
H	-2.245694	-2.433371	-2.864474
C	-1.576394	-1.258696	-1.206057
H	-0.545433	-1.569609	-1.312406
C	-1.951837	-0.380650	-0.200287
C	-3.648012	1.034218	1.116635
C	-4.964653	1.783001	0.910348
C	-3.719188	0.256838	2.433072
H	-5.837456	1.152297	1.049232
H	-5.024638	2.260019	-0.068719
H	-5.017915	2.570551	1.663629
H	-2.775945	-0.234524	2.677347
H	-4.488974	-0.514384	2.384830
H	-3.971071	0.929095	3.256143
O	-2.690856	2.077720	1.192685
H	-1.849636	1.713313	1.486257

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	C2	1.400167
C1	F10	1.335512
C1	C5	1.365120
C2	C3	1.367932
C2	H11	1.082212
C3	H12	1.082135
C3	C4	1.409746
C4	C9	1.410621
C4	C6	1.413851
C5	C6	1.409945
C5	F13	1.331460
C6	N8	1.348245
C7	O15	1.368389
C7	C14	1.425421
C7	C9	1.360107
N8	C14	1.306138
C9	H16	1.083624
C14	C17	1.493609
O15	C30	1.368971
C17	H18	1.087792
C17	H20	1.092476
C17	H19	1.089794
C21	C31	1.545067
C21	C22	1.391448
C21	C30	1.407386
C22	F23	1.342295
C22	C24	1.383610
C24	C26	1.379855
C24	H25	1.082058
C26	C28	1.384513
C26	H27	1.081555
C28	C30	1.386901
C28	H29	1.082062
C31	O40	1.418037
C31	C32	1.528651
C31	C33	1.530488
C32	H35	1.090741
C32	H34	1.085754
C32	H36	1.091102
C33	H39	1.092163
C33	H37	1.091244
C33	H38	1.090725
O40	H41	0.962615

Solvation input


CPCM Dielectric	-0.02499928Eh
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	-1238.51953980	Eh
Nuclear Repulsion	2185.76673908	Eh
Electronic Energy	-3424.28627889	Eh
One Electron Energy	-6038.03143704	Eh
Two Electron Energy	2613.74515815	Eh
Potential Energy	-2472.04801627	Eh
Kinetic Energy	1233.52847646	Eh
Virial Ratio	2.00404617
Dispersion correction	-0.021405343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.67125	31.12242	-0.54883
y	2.19052	-4.37822	-2.18771
z	8.36369	-7.30042	1.06327
μ [Debye]			6.33811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.5195398	Eh
Final Single Point Energy	-1238.54094515
CPCM Dielectric	-0.02499928	Eh
Nuclear Repulsion	2185.76673908	Eh
Dispersion correction	-0.021405343	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License