bixafen_CONF16_gas

Title:	bixafen_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423345
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_CONF16_gas
Cl	0.166361	3.000830	2.088698
Cl	1.032229	4.704416	-0.414502
F	5.168332	-3.285414	-0.302745
F	-1.640107	-0.025194	2.437183
F	-2.285469	-2.093605	2.207401
O	-0.227130	-0.805602	-1.930024
N	-0.091500	-1.728686	0.131493
N	-4.150052	0.065771	-1.049638
N	-4.150113	-0.106254	0.262864
C	2.259617	-1.147209	-0.169364
C	1.260601	-2.106693	0.027440
C	-2.140985	-0.670105	-0.592384
C	1.951423	0.296006	-0.227279
C	-2.948497	-0.551646	0.563491
C	-0.744965	-1.067315	-0.866738
C	-2.972631	-0.247251	-1.605163
C	3.579544	-1.566016	-0.297499
C	1.602781	-3.448545	0.127866
C	1.283933	0.915607	0.821488
C	2.332761	1.057577	-1.326234
C	3.890806	-2.906511	-0.192839
C	2.921237	-3.861399	0.034227
C	-2.666004	-0.793627	2.000288
C	-5.324166	0.589911	-1.701396
C	0.996351	2.270002	0.772898
C	2.054051	2.410476	-1.375788
C	1.381807	3.023755	-0.329919
H	-0.624881	-2.114897	0.892171
H	-2.779698	-0.158878	-2.661562
H	4.368361	-0.839507	-0.444156
H	0.821879	-4.185542	0.265127
H	0.987344	0.347635	1.691472
H	2.825611	0.582781	-2.163791
H	-3.547842	-0.597252	2.612320
H	3.186943	-4.906251	0.116678
H	-5.196534	0.517177	-2.777413
H	-6.197344	0.013861	-1.407370
H	-5.477265	1.632590	-1.430927
H	2.344606	2.997407	-2.235809

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	1.718814
Cl2	C27	1.718715
F3	C21	1.337056
F4	C23	1.354190
F5	C23	1.370272
O6	C15	1.211290
N7	C15	1.364146
N7	H28	1.006124
N7	C11	1.407797
N8	C16	1.338996
N8	N9	1.323727
N8	C24	1.441546
N9	C14	1.316295
C10	C13	1.476891
C10	C11	1.399062
C10	C17	1.390692
C11	C18	1.388431
C12	C16	1.377012
C12	C14	1.414975
C12	C15	1.477132
C13	C19	1.389014
C13	C20	1.390364
C14	C23	1.484164
C16	H29	1.077503
C17	H30	1.082384
C17	C21	1.380132
C18	H31	1.082503
C18	C22	1.384754
C19	C25	1.385442
C19	H32	1.080476
C20	C26	1.382198
C20	H33	1.081589
C21	C22	1.379650
C22	H35	1.081256
C23	H34	1.091231
C24	H37	1.086612
C24	H36	1.085999
C24	H38	1.088013
C25	C27	1.390297
C26	H39	1.080993
C26	C27	1.386313

Total SCF energy

	Value	Units
Total Energy	-2152.70389136	Eh
Nuclear Repulsion	2826.90849456	Eh
Electronic Energy	-4979.61238592	Eh
One Electron Energy	-8582.05941680	Eh
Two Electron Energy	3602.44703088	Eh
Potential Energy	-4299.39541266	Eh
Kinetic Energy	2146.69152130	Eh
Virial Ratio	2.00280076
Dispersion correction	-0.022137118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.09071	10.35333	-1.73738
y	-12.10745	11.51266	-0.59478
z	-13.97099	13.27390	-0.69709
μ [Debye]			4.99267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.70389136	Eh
Final Single Point Energy	-2152.72602848
Nuclear Repulsion	2826.90849456	Eh
Dispersion correction	-0.022137118	Eh

Report data

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