bixafen_CONF11_gas

Title:	bixafen_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423347
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_CONF11_gas
Cl	0.919974	2.997349	-2.405182
Cl	0.940394	4.721055	0.225165
F	4.912856	-3.317883	0.697705
F	-1.536936	0.648236	-1.676792
F	-1.475749	1.288946	0.408693
O	-1.523315	-3.564144	0.181981
N	-0.326680	-1.630816	0.319237
N	-4.908693	-1.289142	0.175799
N	-4.424307	-0.107114	-0.170740
C	2.023913	-1.164136	0.453692
C	0.987650	-2.110205	0.397568
C	-2.739243	-1.580992	0.112613
C	1.748833	0.293129	0.397689
C	-3.117723	-0.255782	-0.211290
C	-1.475919	-2.350497	0.198301
C	-3.946339	-2.203696	0.346309
C	3.343875	-1.580708	0.562302
C	1.314839	-3.467232	0.434229
C	1.494462	0.909750	-0.820793
C	1.756443	1.064021	1.555930
C	3.636475	-2.927398	0.598809
C	2.635911	-3.872117	0.531019
C	-2.317960	0.929714	-0.605739
C	-6.334158	-1.471136	0.288156
C	1.250162	2.272161	-0.884910
C	1.513668	2.424647	1.495892
C	1.256948	3.033939	0.277563
H	-0.418336	-0.632902	0.422460
H	-4.151731	-3.225897	0.617792
H	4.138504	-0.847316	0.603564
H	0.540212	-4.212937	0.391077
H	1.487540	0.325899	-1.731196
H	1.950664	0.594966	2.511436
H	-2.956718	1.783205	-0.838792
H	2.878271	-4.925916	0.557274
H	-6.536215	-2.456615	0.698080
H	-6.752202	-0.717771	0.951187
H	-6.807303	-1.388057	-0.688421
H	1.516677	3.021529	2.397244

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	1.716435
Cl2	C27	1.717356
F3	C21	1.338435
F4	C23	1.355132
F5	C23	1.366543
O6	C15	1.214682
N7	C15	1.361366
N7	H28	1.007417
N7	C11	1.401218
N8	N9	1.323597
N8	C24	1.441422
N8	C16	1.338510
N9	C14	1.315640
C10	C13	1.484057
C10	C11	1.404293
C10	C17	1.388390
C11	C18	1.396395
C12	C15	1.481711
C12	C16	1.378207
C12	C14	1.415748
C13	C20	1.391350
C13	C19	1.389109
C14	C23	1.483446
C16	H29	1.077397
C17	H30	1.082128
C17	C21	1.378594
C18	C22	1.385111
C18	H31	1.076097
C19	H32	1.081556
C19	C25	1.385625
C20	H33	1.082001
C20	C26	1.383419
C21	C22	1.377758
C22	H35	1.081628
C23	H34	1.091225
C24	H38	1.088334
C24	H36	1.086294
C24	H37	1.087166
C25	C27	1.389854
C26	C27	1.386170
C26	H39	1.081070

Total SCF energy

	Value	Units
Total Energy	-2152.70507876	Eh
Nuclear Repulsion	2816.70688109	Eh
Electronic Energy	-4969.41195985	Eh
One Electron Energy	-8561.13801230	Eh
Two Electron Energy	3591.72605245	Eh
Potential Energy	-4299.38115914	Eh
Kinetic Energy	2146.67608038	Eh
Virial Ratio	2.00280853
Dispersion correction	-0.022329688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.99732	16.05374	-1.94358
y	-20.91248	20.74883	-0.16365
z	9.17136	-8.42276	0.74860
μ [Debye]			5.31027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.70507876	Eh
Final Single Point Energy	-2152.72740845
Nuclear Repulsion	2816.70688109	Eh
Dispersion correction	-0.022329688	Eh

Report data

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