Noviflumuron_CONF1_gas

Title:	Noviflumuron_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343421
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_CONF1_gas
Cl	2.337973	-2.085872	0.831170
Cl	2.383853	3.169736	-0.349556
F	6.250662	1.191296	-0.025602
F	3.850483	-0.883056	-1.545607
F	4.213827	1.207037	-1.841911
F	7.414763	-1.170699	0.587888
F	5.698043	-2.277277	-0.098300
F	5.524851	-0.939291	1.581971
F	-0.514213	-1.722836	0.714722
F	-6.462081	1.449758	1.606634
F	-6.089095	-1.975744	-1.548362
O	3.608406	0.512194	0.189917
O	-2.572483	2.559852	-0.450932
O	-4.074890	-1.189049	0.392262
N	-1.949762	0.437086	0.140067
N	-4.183161	1.014055	-0.168494
C	5.791821	0.031804	-0.579355
C	4.314299	0.220319	-0.931872
C	2.244326	0.526374	0.134031
C	-0.565125	0.550406	0.141082
C	6.095524	-1.107024	0.398944
C	1.534156	-0.635737	0.423847
C	1.538974	1.695716	-0.105967
C	0.155967	-0.607194	0.427968
C	0.152405	1.715796	-0.107750
C	-2.833958	1.416112	-0.172600
C	-6.215883	-0.261873	0.034372
C	-4.725077	-0.207963	0.113350
C	-7.035550	0.540500	0.815954
C	-6.841942	-1.205973	-0.771568
C	-8.410261	0.426485	0.816031
C	-8.214182	-1.344248	-0.813634
C	-8.989762	-0.524470	-0.008412
H	6.335887	-0.167652	-1.509377
H	-0.359990	2.641991	-0.305806
H	-2.347702	-0.477560	0.340500
H	-4.804093	1.770351	-0.414165
H	-9.006835	1.064445	1.452661
H	-8.661723	-2.082577	-1.463765
H	-10.065686	-0.628263	-0.024454

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	1.707315
Cl2	C23	1.716360
F3	C17	1.364404
F4	C18	1.345077
F5	C18	1.346060
F6	C21	1.334221
F7	C21	1.332192
F8	C21	1.324143
F9	C24	1.332676
F10	C29	1.334463
F11	C30	1.327680
O12	C19	1.365298
O12	C18	1.357161
O13	C26	1.205811
O14	C28	1.209572
N15	C20	1.389267
N15	C26	1.355749
N15	H36	1.017402
N16	C26	1.407841
N16	H37	1.008908
N16	C28	1.366176
C17	C18	1.530646
C17	C21	1.531742
C17	H34	1.095779
C19	C23	1.386536
C19	C22	1.392421
C20	C25	1.391007
C20	C24	1.393670
C22	C24	1.378491
C23	C25	1.386716
C25	H35	1.076853
C27	C28	1.493870
C27	C30	1.390257
C27	C29	1.387994
C29	C31	1.379431
C30	C32	1.379830
C31	H38	1.080829
C31	C33	1.385584
C32	C33	1.386342
C32	H39	1.080784
C33	H40	1.081038

Total SCF energy

	Value	Units
Total Energy	-2806.50512097	Eh
Nuclear Repulsion	3904.62028455	Eh
Electronic Energy	-6711.12540553	Eh
One Electron Energy	-11646.26962636	Eh
Two Electron Energy	4935.14422083	Eh
Potential Energy	-5605.23441900	Eh
Kinetic Energy	2798.72929802	Eh
Virial Ratio	2.00277834
Dispersion correction	-0.020883763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.98909	49.13689	-2.85219
y	5.38593	-5.50549	-0.11956
z	-1.89162	1.41802	-0.47361
μ [Debye]			7.35525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.50512097	Eh
Final Single Point Energy	-2806.52600474
Nuclear Repulsion	3904.62028455	Eh
Dispersion correction	-0.020883763	Eh

Report data

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