bixafen_CONF2_gas

Title:	bixafen_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423343
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_CONF2_gas
Cl	1.754048	3.642283	1.988330
Cl	1.018701	4.637184	-0.905831
F	4.900496	-3.294231	0.655756
F	-1.698022	0.732140	-1.908060
F	-1.449020	1.212301	0.206364
O	-1.496844	-3.589014	-0.143786
N	-0.330600	-1.645037	0.067971
N	-4.918059	-1.374088	-0.039529
N	-4.455977	-0.166736	-0.324542
C	2.024048	-1.174795	0.127554
C	0.984946	-2.117017	0.183185
C	-2.744501	-1.624131	-0.134696
C	1.757687	0.262934	-0.121719
C	-3.147347	-0.290055	-0.386384
C	-1.468120	-2.376408	-0.081702
C	-3.938095	-2.278594	0.076931
C	3.341328	-1.580451	0.299290
C	1.305052	-3.460602	0.386201
C	1.855807	1.184256	0.913455
C	1.431256	0.713217	-1.396977
C	3.626730	-2.913646	0.502198
C	2.622946	-3.856767	0.540899
C	-2.379934	0.925109	-0.751683
C	-6.335398	-1.590516	0.124600
C	1.631255	2.532859	0.682736
C	1.212127	2.057646	-1.632202
C	1.308027	2.972760	-0.595717
H	-0.433860	-0.648466	0.173895
H	-4.122536	-3.316545	0.300261
H	4.140062	-0.851691	0.254703
H	0.526913	-4.202856	0.427803
H	2.105147	0.851307	1.912217
H	1.354256	0.006888	-2.212604
H	-3.035236	1.790653	-0.861750
H	2.860640	-4.900281	0.697082
H	-6.569326	-1.865137	1.151993
H	-6.846548	-0.665340	-0.120642
H	-6.681539	-2.376683	-0.543776
H	0.961429	2.404680	-2.624646

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	1.717695
Cl2	C27	1.717611
F3	C21	1.338247
F4	C23	1.356263
F5	C23	1.366358
O6	C15	1.214534
N7	C15	1.360609
N7	H28	1.007490
N7	C11	1.402391
N8	C24	1.443132
N8	N9	1.323802
N8	C16	1.338665
N9	C14	1.315882
C10	C17	1.388984
C10	C11	1.403784
C10	C13	1.483290
C11	C18	1.396032
C12	C15	1.482524
C12	C16	1.377597
C12	C14	1.416118
C13	C19	1.389261
C13	C20	1.391257
C14	C23	1.482899
C16	H29	1.077607
C17	H30	1.082153
C17	C21	1.378418
C18	C22	1.384819
C18	H31	1.076184
C19	H32	1.081920
C19	C25	1.386501
C20	H33	1.081701
C20	C26	1.382331
C21	C22	1.377881
C22	H35	1.081579
C23	H34	1.091193
C24	H37	1.085066
C24	H36	1.088887
C24	H38	1.088393
C25	C27	1.390119
C26	H39	1.080846
C26	C27	1.385977

Total SCF energy

	Value	Units
Total Energy	-2152.70489440	Eh
Nuclear Repulsion	2792.48513251	Eh
Electronic Energy	-4945.19002691	Eh
One Electron Energy	-8512.60010347	Eh
Two Electron Energy	3567.41007656	Eh
Potential Energy	-4299.38005839	Eh
Kinetic Energy	2146.67516399	Eh
Virial Ratio	2.00280887
Dispersion correction	-0.021994898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.09019	18.00873	-2.08146
y	-22.86105	22.53796	-0.32309
z	-1.77928	1.78038	0.00110
μ [Debye]			5.35401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.7048944	Eh
Final Single Point Energy	-2152.7268893
Nuclear Repulsion	2792.48513251	Eh
Dispersion correction	-0.021994898	Eh

Report data

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