flutolanil_CONF1_gas

Title:	flutolanil_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422481
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flutolanil_CONF1_gas
F	-1.592463	-0.722269	-1.781729
F	-2.374730	-2.114972	-0.334265
F	-3.622543	-1.406322	-1.930789
O	4.569642	0.104455	0.024179
O	-0.066574	1.746355	-0.134264
N	-0.207904	-0.306292	0.859163
C	4.474317	1.376188	-0.607481
C	-2.213608	0.947890	0.442702
C	1.115878	-0.766451	0.880684
C	3.471963	-0.544757	0.448064
C	-3.127999	0.111505	-0.201707
C	2.186138	-0.012414	0.402955
C	-0.714456	0.836328	0.328775
C	5.860850	1.986322	-0.533977
C	3.990082	1.243314	-2.043291
C	1.329787	-2.036979	1.406457
C	3.688381	-1.819261	0.971546
C	-2.688757	2.011090	1.202287
C	-4.492086	0.331759	-0.046726
C	2.616369	-2.547893	1.446674
C	-2.675904	-1.029822	-1.069851
C	-4.047586	2.219078	1.362414
C	-4.951356	1.374392	0.739282
H	3.785672	2.017868	-0.044223
H	1.999431	0.970634	0.006687
H	-0.874844	-0.941030	1.265938
H	6.585406	1.378310	-1.077256
H	5.855594	2.981021	-0.979193
H	6.197752	2.080544	0.497995
H	3.923743	2.227727	-2.507415
H	3.004644	0.783535	-2.111043
H	4.686538	0.640365	-2.627485
H	0.499130	-2.629351	1.770883
H	4.693015	-2.218758	1.000167
H	-1.980214	2.680005	1.672343
H	-5.207511	-0.303031	-0.549950
H	2.782405	-3.536801	1.852994
H	-4.398875	3.045211	1.965846
H	-6.015249	1.532421	0.851732

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.332368
F2	C21	1.345118
F3	C21	1.333826
O4	C10	1.343895
O4	C7	1.423161
O5	C13	1.209258
N6	C9	1.401645
N6	H26	1.006562
N6	C13	1.357751
C7	C14	1.516621
C7	H24	1.096925
C7	C15	1.521082
C8	C13	1.507608
C8	C18	1.390371
C8	C11	1.396751
C9	C12	1.393647
C9	C16	1.391559
C10	C17	1.394715
C10	C12	1.392397
C11	C19	1.390419
C11	C21	1.503560
C12	H25	1.076230
C14	H29	1.089655
C14	H28	1.089803
C14	H27	1.090785
C15	H31	1.089530
C15	H30	1.090358
C15	H32	1.090817
C16	C20	1.384898
C16	H33	1.083375
C17	H34	1.081530
C17	C20	1.380529
C18	H35	1.081866
C18	C22	1.383949
C19	C23	1.384132
C19	H36	1.080752
C20	H37	1.081944
C22	H38	1.081679
C22	C23	1.385131
C23	H39	1.081428

Total SCF energy

	Value	Units
Total Energy	-1162.33377423	Eh
Nuclear Repulsion	1945.45328507	Eh
Electronic Energy	-3107.78705930	Eh
One Electron Energy	-5456.49159669	Eh
Two Electron Energy	2348.70453739	Eh
Potential Energy	-2320.09349327	Eh
Kinetic Energy	1157.75971903	Eh
Virial Ratio	2.00395078
Dispersion correction	-0.017555422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.18485	-32.23636	-1.05151
y	14.01549	-13.72405	0.29145
z	4.83165	-4.05796	0.77369
μ [Debye]			3.39995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.33377423	Eh
Final Single Point Energy	-1162.35132966
Nuclear Repulsion	1945.45328507	Eh
Dispersion correction	-0.017555422	Eh

Report data

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