Noviflumuron_CONF5_gas

Title:	Noviflumuron_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343417
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_CONF5_gas
Cl	2.129917	-2.091004	1.562626
Cl	2.337193	3.042147	-0.055691
F	5.793717	-0.707528	1.319286
F	3.870925	-1.157316	-0.743398
F	4.117521	0.888425	-1.331257
F	6.700353	0.198134	-1.948152
F	6.549241	-1.767953	-1.074756
F	7.953168	-0.346004	-0.283657
F	-0.693653	-1.737658	1.139560
F	-6.644284	1.736493	1.036895
F	-6.118735	-2.255599	-1.337812
O	3.485763	0.440416	0.765702
O	-2.564866	2.402995	-0.669179
O	-4.251880	-1.154551	0.569148
N	-2.051137	0.374692	0.259635
N	-4.231421	0.928677	-0.345835
C	5.704800	0.057347	0.192721
C	4.250568	0.046316	-0.289932
C	2.127789	0.446384	0.619322
C	-0.670551	0.479851	0.376907
C	6.733282	-0.482662	-0.804540
C	1.384214	-0.684095	0.948106
C	1.456637	1.594848	0.227293
C	0.010576	-0.651252	0.823657
C	0.076899	1.620909	0.102737
C	-2.879625	1.310435	-0.266906
C	-6.317203	-0.254632	-0.145490
C	-4.839818	-0.220764	0.074266
C	-7.174634	0.708838	0.369524
C	-6.904004	-1.320142	-0.819955
C	-8.545063	0.640734	0.228893
C	-8.268782	-1.419339	-0.997320
C	-9.082359	-0.432761	-0.463188
H	5.968950	1.092897	0.432549
H	-0.406247	2.529096	-0.215341
H	-2.484522	-0.501101	0.541545
H	-4.800313	1.648313	-0.765661
H	-9.171947	1.409615	0.657695
H	-8.680291	-2.256913	-1.542645
H	-10.153816	-0.501917	-0.588712

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	1.706781
Cl2	C23	1.717595
F3	C17	1.364584
F4	C18	1.341078
F5	C18	1.345811
F6	C21	1.331321
F7	C21	1.326220
F8	C21	1.333460
F9	C24	1.332671
F10	C29	1.335189
F11	C30	1.326613
O12	C19	1.365854
O12	C18	1.361839
O13	C26	1.206061
O14	C28	1.209354
N15	C20	1.389543
N15	C26	1.356191
N15	H36	1.017010
N16	C28	1.366692
N16	C26	1.406884
N16	H37	1.008845
C17	H34	1.095288
C17	C18	1.532275
C17	C21	1.530985
C19	C23	1.386759
C19	C22	1.392475
C20	C25	1.391353
C20	C24	1.393884
C22	C24	1.379655
C23	C25	1.385594
C25	H35	1.076758
C27	C28	1.494023
C27	C30	1.390881
C27	C29	1.388777
C29	C31	1.379308
C30	C32	1.379825
C31	H38	1.080756
C31	C33	1.385660
C32	C33	1.385836
C32	H39	1.080856
C33	H40	1.080999

Total SCF energy

	Value	Units
Total Energy	-2806.50561151	Eh
Nuclear Repulsion	3857.59737625	Eh
Electronic Energy	-6664.10298777	Eh
One Electron Energy	-11552.03728230	Eh
Two Electron Energy	4887.93429453	Eh
Potential Energy	-5605.22368517	Eh
Kinetic Energy	2798.71807366	Eh
Virial Ratio	2.00278254
Dispersion correction	-0.020223890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.91244	50.90385	-3.00859
y	6.75077	-6.26674	0.48403
z	-0.39705	0.22060	-0.17644
μ [Debye]			7.75853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.50561151	Eh
Final Single Point Energy	-2806.5258354
Nuclear Repulsion	3857.59737625	Eh
Dispersion correction	-0.020223890	Eh

Report data

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