Noviflumuron_CONF6_gas

Title:	Noviflumuron_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343416
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_CONF6_gas
Cl	2.188150	-1.982898	1.544926
Cl	2.313119	3.183447	0.040182
F	5.512073	-1.147342	1.126229
F	3.619245	-0.864287	-0.955143
F	4.287781	1.156895	-1.234253
F	6.715965	0.138101	-1.909882
F	6.158278	-1.885143	-1.411333
F	7.770697	-0.922642	-0.363379
F	-0.659497	-1.631310	1.252805
F	-6.773404	1.480611	1.321054
F	-5.854243	-2.038431	-1.596098
O	3.496064	0.554892	0.764171
O	-2.602295	2.525901	-0.439966
O	-4.209268	-1.113717	0.672360
N	-2.051712	0.489856	0.451691
N	-4.236154	1.005118	-0.163218
C	5.618399	-0.188181	0.160842
C	4.210313	0.163765	-0.329723
C	2.133525	0.576238	0.679474
C	-0.669720	0.603033	0.538177
C	6.570140	-0.728049	-0.909795
C	1.405605	-0.563049	1.011687
C	1.447236	1.730613	0.337312
C	0.029253	-0.534328	0.939611
C	0.063161	1.753152	0.264231
C	-2.895186	1.418716	-0.062501
C	-6.266997	-0.270018	-0.134689
C	-4.809227	-0.186363	0.181076
C	-7.207232	0.557141	0.460379
C	-6.737702	-1.239014	-1.010229
C	-8.558317	0.451559	0.201092
C	-8.078135	-1.372691	-1.308881
C	-8.981314	-0.519358	-0.693718
H	6.060946	0.716881	0.590942
H	-0.434406	2.665104	-0.019009
H	-2.469773	-0.399774	0.713557
H	-4.820740	1.714395	-0.579844
H	-9.258959	1.112518	0.691334
H	-8.402814	-2.129899	-2.008563
H	-10.035182	-0.614319	-0.915221

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	1.706661
Cl2	C23	1.717197
F3	C17	1.365015
F4	C18	1.340672
F5	C18	1.345542
F6	C21	1.331035
F7	C21	1.326664
F8	C21	1.333332
F9	C24	1.332605
F10	C29	1.334828
F11	C30	1.327708
O12	C19	1.365336
O12	C18	1.363721
O13	C26	1.205870
O14	C28	1.208841
N15	C20	1.389313
N15	C26	1.355958
N15	H36	1.017246
N16	C26	1.406912
N16	H37	1.009154
N16	C28	1.366228
C17	C21	1.530860
C17	C18	1.532066
C17	H34	1.095432
C19	C23	1.385875
C19	C22	1.392195
C20	C25	1.391019
C20	C24	1.394024
C22	C24	1.378537
C23	C25	1.386186
C25	H35	1.076780
C27	C28	1.493921
C27	C30	1.388195
C27	C29	1.386485
C29	C31	1.379785
C30	C32	1.379791
C31	H38	1.080788
C31	C33	1.386467
C32	C33	1.386483
C32	H39	1.080896
C33	H40	1.081073

Total SCF energy

	Value	Units
Total Energy	-2806.50485099	Eh
Nuclear Repulsion	3869.09552421	Eh
Electronic Energy	-6675.60037520	Eh
One Electron Energy	-11575.05921915	Eh
Two Electron Energy	4899.45884395	Eh
Potential Energy	-5605.23611434	Eh
Kinetic Energy	2798.73126335	Eh
Virial Ratio	2.00277754
Dispersion correction	-0.020379455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.00041	50.15690	-2.84351
y	6.67312	-6.28205	0.39107
z	0.00692	-0.18041	-0.17349
μ [Debye]			7.30897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.50485099	Eh
Final Single Point Energy	-2806.52523045
Nuclear Repulsion	3869.09552421	Eh
Dispersion correction	-0.020379455	Eh

Report data

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