Noviflumuron_CONF2_water

Title:	Noviflumuron_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343394
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_CONF2_water
Cl	2.104603	-2.465934	-1.613931
Cl	2.565661	2.313863	0.824866
F	6.104873	-1.104469	-0.955639
F	4.038503	-0.211646	1.748059
F	4.118441	-2.031362	0.621074
F	5.964711	1.678495	1.183367
F	5.645433	1.588640	-0.944615
F	7.554553	1.047336	-0.130008
F	-0.688535	-2.047412	-1.137182
F	-6.180333	2.168234	-0.682643
F	-6.472658	-2.319004	0.557552
O	3.580098	-0.149333	-0.443816
O	-2.310347	1.493932	1.708363
O	-4.286302	-0.983344	-0.941968
N	-1.961937	0.019634	-0.000562
N	-4.105743	0.561635	0.723899
C	5.824779	-0.479570	0.231778
C	4.344534	-0.707321	0.537413
C	2.222420	-0.113424	-0.279455
C	-0.572711	0.028502	-0.047908
C	6.239209	0.984578	0.081179
C	1.426944	-1.134847	-0.783537
C	1.606835	0.985730	0.300150
C	0.055525	-1.055218	-0.654176
C	0.229842	1.067337	0.412282
C	-2.725414	0.735466	0.856364
C	-6.281421	-0.076391	-0.055527
C	-4.801197	-0.218294	-0.149448
C	-6.929890	1.115446	-0.343367
C	-7.077985	-1.166051	0.266535
C	-8.302216	1.241114	-0.311401
C	-8.452790	-1.088517	0.320272
C	-9.055317	0.126230	0.025824
H	6.417754	-0.930089	1.034192
H	-0.206909	1.951129	0.846447
H	-2.455967	-0.627075	-0.610500
H	-4.640074	1.120564	1.378995
H	-8.770468	2.186523	-0.548637
H	-9.039066	-1.956624	0.588551
H	-10.132876	0.205279	0.060444

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	1.708967
Cl2	C23	1.720061
F3	C17	1.370734
F4	C18	1.343508
F5	C18	1.345809
F6	C21	1.331048
F7	C21	1.330306
F8	C21	1.333667
F9	C24	1.330928
F10	C29	1.336154
F11	C30	1.334321
O12	C19	1.368062
O12	C18	1.363277
O13	C26	1.213859
O14	C28	1.215938
N15	C20	1.390061
N15	H36	1.017016
N15	C26	1.352640
N16	C26	1.397524
N16	H37	1.013441
N16	C28	1.361867
C17	C18	1.528531
C17	H34	1.094740
C17	C21	1.529105
C19	C23	1.386732
C19	C22	1.389311
C20	C25	1.391059
C20	C24	1.391650
C22	C24	1.379806
C23	C25	1.383959
C25	H35	1.077190
C27	C28	1.489973
C27	C30	1.387659
C27	C29	1.387025
C29	C31	1.378439
C30	C32	1.378038
C31	C33	1.387029
C31	H38	1.081360
C32	C33	1.387569
C32	H39	1.081343
C33	H40	1.081009

Solvation input


CPCM Dielectric	-0.03864778Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2806.51508415	Eh
Nuclear Repulsion	3900.45707382	Eh
Electronic Energy	-6706.97215797	Eh
One Electron Energy	-11638.18164506	Eh
Two Electron Energy	4931.20948710	Eh
Potential Energy	-5605.18056019	Eh
Kinetic Energy	2798.66547603	Eh
Virial Ratio	2.00280477
Dispersion correction	-0.020942823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.02209	48.61947	-3.40262
y	3.09977	-2.86614	0.23363
z	3.40579	-2.63615	0.76964
μ [Debye]			8.88712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.51508415	Eh
Final Single Point Energy	-2806.53602698
CPCM Dielectric	-0.03864778	Eh
Nuclear Repulsion	3900.45707382	Eh
Dispersion correction	-0.020942823	Eh

Report data

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