bixafen_CONF5_gas

Title:	bixafen_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423336
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_CONF5_gas
Cl	2.056516	3.465749	-1.959070
Cl	0.817214	4.727507	0.643957
F	4.905939	-3.283371	0.373553
F	-1.667852	-0.068586	-2.271135
F	-1.413540	1.200870	-0.519605
O	-1.539720	-3.475874	0.778690
N	-0.344376	-1.613971	0.240232
N	-4.905557	-1.175808	0.346694
N	-4.429397	-0.179306	-0.384153
C	2.001990	-1.137024	0.389222
C	0.970903	-2.086480	0.319839
C	-2.755556	-1.564482	0.219274
C	1.706041	0.314328	0.451370
C	-3.133677	-0.389593	-0.474698
C	-1.495777	-2.312884	0.433450
C	-3.948121	-2.033007	0.723558
C	3.328235	-1.549779	0.395894
C	1.301341	-3.441585	0.283679
C	1.979236	1.130804	-0.638342
C	1.158440	0.882720	1.598850
C	3.625253	-2.895296	0.356608
C	2.626096	-3.843772	0.305249
C	-2.349916	0.570895	-1.291116
C	-6.313355	-1.240858	0.657277
C	1.712025	2.490468	-0.588548
C	0.890716	2.237946	1.652349
C	1.163229	3.048086	0.560157
H	-0.429839	-0.622961	0.080523
H	-4.147888	-2.912333	1.313737
H	4.122190	-0.816503	0.450686
H	0.527955	-4.189369	0.237501
H	2.394146	0.704364	-1.541807
H	0.947700	0.260215	2.458589
H	-2.994348	1.332145	-1.734367
H	2.874578	-4.896054	0.277221
H	-6.733447	-2.190471	0.331502
H	-6.480306	-1.123633	1.726747
H	-6.810377	-0.433258	0.130100
H	0.468677	2.677326	2.545383

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	1.717026
Cl2	C27	1.716742
F3	C21	1.338300
F4	C23	1.354468
F5	C23	1.367076
O6	C15	1.213947
N7	C15	1.360712
N7	H28	1.007428
N7	C11	1.399843
N8	C16	1.339216
N8	C24	1.443118
N8	N9	1.324342
N9	C14	1.315792
C10	C17	1.389006
C10	C11	1.403361
C10	C13	1.482522
C11	C18	1.395280
C12	C15	1.480885
C12	C16	1.376964
C12	C14	1.415958
C13	C20	1.392712
C13	C19	1.388791
C14	C23	1.484371
C16	H29	1.077698
C17	C21	1.378470
C17	H30	1.082155
C18	H31	1.076773
C18	C22	1.384628
C19	C25	1.386567
C19	H32	1.081781
C20	H33	1.082162
C20	C26	1.382453
C21	C22	1.378608
C22	H35	1.081585
C23	H34	1.091451
C24	H37	1.088752
C24	H36	1.088288
C24	H38	1.084972
C25	C27	1.389834
C26	C27	1.386893
C26	H39	1.081056

Total SCF energy

	Value	Units
Total Energy	-2152.70564353	Eh
Nuclear Repulsion	2785.52374437	Eh
Electronic Energy	-4938.22938791	Eh
One Electron Energy	-8498.64653386	Eh
Two Electron Energy	3560.41714596	Eh
Potential Energy	-4299.37752868	Eh
Kinetic Energy	2146.67188515	Eh
Virial Ratio	2.00281075
Dispersion correction	-0.021373386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.73274	18.65422	-2.07852
y	-20.50120	20.43898	-0.06222
z	9.99823	-9.30214	0.69610
μ [Debye]			5.57383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2152.70564353	Eh
Final Single Point Energy	-2152.72701692
Nuclear Repulsion	2785.52374437	Eh
Dispersion correction	-0.021373386	Eh

Report data

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