bixafen_CONF21_gas

Title:	bixafen_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423341
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12Cl2F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
bixafen_CONF21_gas
Cl	0.171618	2.856504	2.610893
Cl	1.161442	4.858523	0.389394
F	5.216772	-3.152912	-0.364882
F	-2.391008	-2.384940	1.821083
F	-2.763988	-3.384826	-0.076310
O	-0.051610	-0.311842	-1.858570
N	-0.036443	-1.564997	0.024521
N	-3.915545	0.705646	-0.777336
N	-4.235153	-0.368314	-0.073331
C	2.337919	-0.992419	-0.073899
C	1.317301	-1.948395	-0.064177
C	-2.058561	-0.443852	-0.658309
C	2.050252	0.451040	0.049358
C	-3.128054	-1.075604	0.015792
C	-0.638004	-0.770531	-0.903456
C	-2.630349	0.703570	-1.158316
C	3.657080	-1.416816	-0.193287
C	1.632129	-3.298286	-0.142288
C	1.339723	0.939583	1.138131
C	2.489446	1.344427	-0.921488
C	3.941323	-2.765501	-0.265725
C	2.947357	-3.722244	-0.229061
C	-3.204301	-2.379654	0.718228
C	-4.909865	1.719279	-1.026489
C	1.060457	2.292373	1.250955
C	2.220881	2.695493	-0.809084
C	1.500780	3.177312	0.273749
H	-0.572762	-1.914737	0.800334
H	-2.189452	1.494819	-1.742050
H	4.463696	-0.695122	-0.197238
H	0.830236	-4.025146	-0.152219
H	1.002337	0.268756	1.916060
H	3.018495	0.975246	-1.789564
H	-4.221733	-2.595291	1.048000
H	3.193827	-4.773497	-0.287067
H	-4.501151	2.457061	-1.711160
H	-5.793259	1.269602	-1.473811
H	-5.191735	2.213397	-0.098499
H	2.556227	3.384659	-1.571450

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	C25	1.719799
Cl2	C27	1.719010
F3	C21	1.336671
F4	C23	1.370315
F5	C23	1.354820
O6	C15	1.210990
N7	H28	1.005904
N7	C15	1.361688
N7	C11	1.409782
N8	N9	1.323315
N8	C16	1.340477
N8	C24	1.441597
N9	C14	1.316765
C10	C17	1.390882
C10	C11	1.398444
C10	C13	1.476996
C11	C18	1.388317
C12	C15	1.478106
C12	C14	1.413272
C12	C16	1.376054
C13	C19	1.388867
C13	C20	1.390530
C14	C23	1.483164
C16	H29	1.077595
C17	H30	1.082353
C17	C21	1.380215
C18	H31	1.082338
C18	C22	1.384592
C19	H32	1.081208
C19	C25	1.385915
C20	C26	1.382079
C20	H33	1.081547
C21	C22	1.380098
C22	H35	1.081316
C23	H34	1.091062
C24	H38	1.088471
C24	H36	1.086344
C24	H37	1.087516
C25	C27	1.389940
C26	H39	1.081022
C26	C27	1.386803

Total SCF energy

	Value	Units
Total Energy	-2152.70376283	Eh
Nuclear Repulsion	2792.38167229	Eh
Electronic Energy	-4945.08543513	Eh
One Electron Energy	-8512.58507146	Eh
Two Electron Energy	3567.49963634	Eh
Potential Energy	-4299.39126146	Eh
Kinetic Energy	2146.68749863	Eh
Virial Ratio	2.00280258
Dispersion correction	-0.021594897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.46818	8.16246	-1.30572
y	-4.11550	4.36491	0.24941
z	-10.97362	10.73748	-0.23614
μ [Debye]			3.43178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.70376283	Eh
Final Single Point Energy	-2152.72535773
Nuclear Repulsion	2792.38167229	Eh
Dispersion correction	-0.021594897	Eh

Report data

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