Chlorfenapyr_CONF3_gas

Title:	Chlorfenapyr_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343192
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11BrClF3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Chlorfenapyr_CONF3_gas
Br	-3.181112	-1.882734	-0.311160
Cl	6.397248	-0.797471	0.586033
F	-2.733313	2.498497	-0.483747
F	-3.911052	0.942099	0.405270
F	-2.608414	2.129636	1.629046
O	0.936374	2.791643	-0.470994
N	-0.282078	0.880088	0.297786
N	0.329297	-3.711326	-0.600968
C	0.474918	-0.232027	0.107359
C	-1.622849	0.544391	0.208233
C	-0.377799	-1.291860	-0.125414
C	0.306684	2.191375	0.595528
C	-1.701115	-0.797697	-0.060264
C	1.937591	-0.302952	0.219392
C	-2.722681	1.522343	0.437232
C	2.481656	-1.169921	1.166604
C	2.798654	0.395357	-0.624198
C	0.151327	3.489733	-1.424724
C	3.851089	-1.327047	1.284800
C	4.169788	0.246616	-0.511275
C	0.011198	-2.625008	-0.388253
C	4.689392	-0.611276	0.445307
C	-0.262520	2.631006	-2.604029
H	-0.468059	2.822846	1.031431
H	1.070813	2.023113	1.354103
H	1.827930	-1.729857	1.822465
H	2.402646	1.047653	-1.386354
H	-0.720843	3.945252	-0.945502
H	0.781009	4.309694	-1.773698
H	4.261636	-2.002242	2.022101
H	4.830844	0.788738	-1.172618
H	-0.814585	3.238079	-3.322033
H	0.608601	2.225070	-3.118207
H	-0.904503	1.799504	-2.319389

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C13	1.852200
Cl2	C22	1.723730
F3	C15	1.342085
F4	C15	1.322849
F5	C15	1.342491
O6	C12	1.376336
O6	C18	1.418883
N7	C10	1.385056
N7	C12	1.467912
N7	C9	1.358715
N8	C21	1.151747
C9	C14	1.468671
C9	C11	1.380056
C10	C15	1.489450
C10	C13	1.370918
C11	C21	1.413395
C11	C13	1.414075
C12	H24	1.090410
C12	H25	1.089790
C14	C16	1.394580
C14	C17	1.393093
C16	C19	1.383476
C16	H26	1.082146
C17	C20	1.383793
C17	H27	1.078515
C18	C23	1.516391
C18	H28	1.094455
C18	H29	1.091155
C19	H30	1.080764
C19	C22	1.385579
C20	H31	1.080863
C20	C22	1.386007
C23	H34	1.088374
C23	H32	1.090341
C23	H33	1.089961

Total SCF energy

	Value	Units
Total Energy	-4096.99705549	Eh
Nuclear Repulsion	2604.28486839	Eh
Electronic Energy	-6701.28192388	Eh
One Electron Energy	-10854.52533569	Eh
Two Electron Energy	4153.24341181	Eh
Potential Energy	-8185.62382013	Eh
Kinetic Energy	4088.62676463	Eh
Virial Ratio	2.00204721
Dispersion correction	-0.020284624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.58563	-41.43411	0.15152
y	30.61264	-28.47787	2.13477
z	-6.73968	6.93029	0.19062
μ [Debye]			5.46135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4096.99705549	Eh
Final Single Point Energy	-4097.01734012
Nuclear Repulsion	2604.28486839	Eh
Dispersion correction	-0.020284624	Eh

Report data

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