Noviflumuron_CONF51_water

Title:	Noviflumuron_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343381
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_CONF51_water
Cl	2.350438	-0.221811	2.715473
Cl	2.072158	1.977667	-2.195174
F	5.860909	0.127381	1.352643
F	3.874268	-1.287371	0.240164
F	4.027048	-0.236486	-1.621126
F	6.466316	-1.966953	-0.478284
F	7.920166	-0.410939	-0.202983
F	6.727300	-0.457303	-1.994657
F	-0.509796	-0.286774	2.468489
F	-6.472273	-0.488628	2.012670
F	-6.331696	0.503579	-2.546006
O	3.454431	0.904194	0.213861
O	-2.196389	-1.785108	0.768109
O	-4.466388	1.399102	-0.522810
N	-2.085535	0.431827	0.277008
N	-4.117454	-0.708358	0.272304
C	5.681919	0.238392	-0.000662
C	4.220318	-0.105683	-0.297429
C	2.092434	0.753655	0.210267
C	-0.690082	0.517114	0.265705
C	6.705068	-0.672397	-0.680926
C	1.456518	0.228504	1.329294
C	1.325320	1.203956	-0.855888
C	0.075608	0.139394	1.358696
C	-0.050445	1.069306	-0.833788
C	-2.733027	-0.740678	0.459303
C	-6.351003	0.007926	-0.264386
C	-4.895659	0.313568	-0.183036
C	-7.103034	-0.356341	0.843128
C	-7.034336	0.166973	-1.462845
C	-8.464967	-0.560040	0.784137
C	-8.392458	-0.035334	-1.574591
C	-9.100632	-0.396442	-0.437187
H	5.876343	1.268175	-0.315198
H	-0.641935	1.398688	-1.677498
H	-2.604653	1.198816	-0.140491
H	-4.566269	-1.598675	0.450551
H	-9.015341	-0.835247	1.673305
H	-8.885538	0.085897	-2.529267
H	-10.167823	-0.553603	-0.504932

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	1.709786
Cl2	C23	1.717580
F3	C17	1.369597
F4	C18	1.343556
F5	C18	1.344112
F6	C21	1.331894
F7	C21	1.331635
F8	C21	1.331409
F9	C24	1.325125
F10	C29	1.335361
F11	C30	1.334258
O12	C19	1.370296
O12	C18	1.366694
O13	C26	1.214156
O14	C28	1.215773
N15	C20	1.398103
N15	H36	1.015904
N15	C26	1.351756
N16	H37	1.012853
N16	C26	1.397373
N16	C28	1.362817
C17	H34	1.094160
C17	C18	1.530600
C17	C21	1.529421
C19	C22	1.390106
C19	C23	1.388496
C20	C24	1.386933
C20	C25	1.386700
C22	C24	1.384094
C23	C25	1.382515
C25	H35	1.081758
C27	C28	1.489316
C27	C30	1.388720
C27	C29	1.387382
C29	C31	1.378345
C30	C32	1.377647
C31	H38	1.081328
C31	C33	1.386530
C32	H39	1.081310
C32	C33	1.387659
C33	H40	1.080826

Solvation input


CPCM Dielectric	-0.04381399Eh
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	-2806.51381791	Eh
Nuclear Repulsion	3864.32557530	Eh
Electronic Energy	-6670.83939321	Eh
One Electron Energy	-11565.91843211	Eh
Two Electron Energy	4895.07903890	Eh
Potential Energy	-5605.18073539	Eh
Kinetic Energy	2798.66691748	Eh
Virial Ratio	2.00280380
Dispersion correction	-0.020413831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.15841	50.54890	-3.60950
y	2.75448	-1.83816	0.91632
z	-2.83373	1.84438	-0.98934
μ [Debye]			9.79399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.51381791	Eh
Final Single Point Energy	-2806.53423174
CPCM Dielectric	-0.04381399	Eh
Nuclear Repulsion	3864.3255753	Eh
Dispersion correction	-0.020413831	Eh

Report data

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