Noviflumuron_CONF8_gas

Title:	Noviflumuron_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343415
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H7Cl2F9N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Noviflumuron_CONF8_gas
Cl	2.059942	-2.675244	0.002066
Cl	2.390744	2.448337	-1.626937
F	6.031023	0.450850	-1.215320
F	4.139122	1.382475	0.621671
F	3.869795	-0.616862	1.351205
F	6.463160	-0.688608	2.077422
F	6.871514	1.264448	1.254999
F	7.923094	-0.458542	0.512462
F	-0.759025	-2.093831	0.080927
F	-6.067491	-1.085415	2.294742
F	-6.705722	0.821816	-1.920231
O	3.470511	-0.197285	-0.806705
O	-2.552342	2.355664	-0.843494
O	-4.272991	-1.284467	0.045798
N	-2.066115	0.150008	-0.467556
N	-4.243594	0.958644	-0.336333
C	5.683528	-0.277148	-0.113912
C	4.249092	0.093300	0.272852
C	2.116368	-0.061295	-0.698023
C	-0.681474	0.154928	-0.577153
C	6.744533	-0.022329	0.959243
C	1.344368	-1.158828	-0.327125
C	1.475378	1.118987	-1.043813
C	-0.027832	-1.037632	-0.272767
C	0.094937	1.235489	-0.983176
C	-2.882518	1.226815	-0.578446
C	-6.328377	-0.130277	0.179524
C	-4.855881	-0.228743	-0.049550
C	-6.882527	-0.616097	1.358324
C	-7.209185	0.364099	-0.772001
C	-8.241347	-0.595612	1.597076
C	-8.575237	0.389795	-0.581525
C	-9.080708	-0.093163	0.614902
H	5.698115	-1.344394	-0.359587
H	-0.366905	2.170438	-1.252504
H	-2.518429	-0.730929	-0.233337
H	-4.809436	1.792284	-0.390440
H	-8.629141	-0.968873	2.534320
H	-9.223184	0.774575	-1.356301
H	-10.148162	-0.077737	0.785057

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	C22	1.708780
Cl2	C23	1.716129
F3	C17	1.365223
F4	C18	1.340052
F5	C18	1.345749
F6	C21	1.331699
F7	C21	1.326420
F8	C21	1.333755
F9	C24	1.332403
F10	C29	1.327186
F11	C30	1.334695
O12	C19	1.365287
O12	C18	1.362377
O13	C26	1.205640
O14	C28	1.209713
N15	C20	1.388980
N15	C26	1.355848
N15	H36	1.017593
N16	C26	1.408212
N16	H37	1.008990
N16	C28	1.366392
C17	H34	1.095255
C17	C21	1.530466
C17	C18	1.531151
C19	C23	1.386905
C19	C22	1.392167
C20	C25	1.391144
C20	C24	1.393592
C22	C24	1.378614
C23	C25	1.386675
C25	H35	1.077017
C27	C28	1.493457
C27	C29	1.390206
C27	C30	1.387671
C29	C31	1.379788
C30	C32	1.379507
C31	C33	1.386235
C31	H38	1.080803
C32	H39	1.080819
C32	C33	1.385708
C33	H40	1.081041

Total SCF energy

	Value	Units
Total Energy	-2806.50550721	Eh
Nuclear Repulsion	3854.98879440	Eh
Electronic Energy	-6661.49430161	Eh
One Electron Energy	-11546.74933055	Eh
Two Electron Energy	4885.25502894	Eh
Potential Energy	-5605.23014327	Eh
Kinetic Energy	2798.72463606	Eh
Virial Ratio	2.00278015
Dispersion correction	-0.020235433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.35091	51.21112	-3.13979
y	2.85406	-3.13411	-0.28004
z	-2.88027	3.00493	0.12466
μ [Debye]			8.01866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.50550721	Eh
Final Single Point Energy	-2806.52574264
Nuclear Repulsion	3854.9887944	Eh
Dispersion correction	-0.020235433	Eh

Report data

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