Lufenuron_CONF18_octanol

Title:	Lufenuron_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343567
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H8Cl2F8N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Lufenuron_CONF18_octanol
Cl	2.871664	-1.908258	-1.280913
Cl	-0.843750	2.601092	0.780122
F	6.661173	0.479850	1.612113
F	4.211306	1.588750	1.678886
F	4.150658	-0.543684	1.466448
F	5.914757	-0.274547	-1.730914
F	6.108159	-1.674699	-0.103283
F	7.754450	-0.397480	-0.622169
F	-6.176717	0.479251	2.365813
F	-6.111445	-0.598592	-2.180724
O	3.734576	0.726726	-0.320954
O	-2.092750	-2.112125	-1.053592
O	-4.094212	1.120867	0.533279
N	-1.779382	-0.018699	-0.181203
N	-3.897800	-0.954525	-0.378097
C	5.953872	0.637074	0.448159
C	4.467112	0.586469	0.809620
C	2.375841	0.526436	-0.249019
C	-0.399430	0.116398	-0.233239
C	6.426613	-0.450061	-0.516250
C	1.834331	-0.668196	-0.695503
C	1.533638	1.525943	0.199048
C	0.168039	1.320280	0.207724
C	0.466497	-0.872560	-0.698390
C	-2.517260	-1.085290	-0.569341
C	-6.084778	-0.066452	0.095088
C	-4.606049	0.104236	0.106829
C	-6.829083	0.174893	1.244209
C	-6.796828	-0.384856	-1.054295
C	-8.204322	0.087594	1.269464
C	-8.172642	-0.466193	-1.081830
C	-8.868260	-0.229595	0.093546
H	6.178643	1.615922	0.012225
H	1.937682	2.475241	0.522420
H	0.080145	-1.811440	-1.057591
H	-2.310081	0.755409	0.214278
H	-4.408390	-1.784653	-0.652366
H	-8.744863	0.266219	2.188967
H	-8.686982	-0.703773	-2.003243
H	-9.947744	-0.293632	0.093857

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.719453
Cl2	C23	1.729692
F3	C16	1.371052
F4	C17	1.351158
F5	C17	1.344921
F6	C20	1.329741
F7	C20	1.331050
F8	C20	1.333092
F9	C28	1.332746
F10	C29	1.335768
O11	C18	1.375301
O11	C17	1.354429
O12	C25	1.212063
O13	C27	1.215473
N14	C19	1.387525
N14	H36	1.018474
N14	C25	1.353784
N15	H37	1.012442
N15	C25	1.399844
N15	C27	1.362991
C16	C17	1.530905
C16	H33	1.094853
C16	C20	1.528212
C18	C22	1.381696
C18	C21	1.385542
C19	C24	1.394358
C19	C23	1.402070
C21	C24	1.383019
C22	C23	1.381026
C22	H34	1.081197
C24	H35	1.076935
C26	C27	1.488594
C26	C28	1.390222
C26	C29	1.389056
C28	C30	1.378238
C29	C31	1.378491
C30	H38	1.081470
C30	C32	1.387157
C31	H39	1.081662
C31	C32	1.386136
C32	H40	1.081382

Solvation input


CPCM Dielectric	-0.03180452Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2707.28308846	Eh
Nuclear Repulsion	3660.31035065	Eh
Electronic Energy	-6367.59343911	Eh
One Electron Energy	-11020.00919250	Eh
Two Electron Energy	4652.41575339	Eh
Potential Energy	-5406.95323962	Eh
Kinetic Energy	2699.67015116	Eh
Virial Ratio	2.00281995
Dispersion correction	-0.020827301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.93142	44.48943	-3.44198
y	0.41814	0.23842	0.65656
z	-2.28620	1.93348	-0.35272
μ [Debye]			8.95158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.28308846	Eh
Final Single Point Energy	-2707.30391576
CPCM Dielectric	-0.03180452	Eh
Nuclear Repulsion	3660.31035065	Eh
Dispersion correction	-0.020827301	Eh

Report data

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