flupoxam_CONF84_gas

Title:	flupoxam_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371911
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF84_gas
Cl	1.261055	-4.110372	1.525134
F	3.646085	1.313767	-2.030859
F	3.476572	2.289547	-0.084464
F	4.445042	-0.039758	1.088957
F	5.763019	0.974319	-0.281135
F	4.788989	-0.848712	-0.882101
O	1.909991	-0.702249	-1.222158
O	-6.871697	-0.550900	-1.132336
N	-2.921527	-0.270956	-0.028187
N	-4.151380	-0.687565	-0.327958
N	-3.986117	1.524831	-0.607010
N	-6.612883	1.689821	-1.403814
C	-1.923208	-1.203822	0.329588
C	0.347584	-1.985736	0.126626
C	-0.666357	-1.115894	-0.246920
C	1.730011	-1.871460	-0.470885
C	-2.832068	1.074162	-0.184301
C	-2.217343	-2.202119	1.243600
C	0.041047	-2.979925	1.051395
C	2.065654	0.480047	-0.490998
C	-1.661162	1.899646	0.124792
C	-1.227298	-3.101261	1.595946
C	3.441636	1.091632	-0.718561
C	-4.759420	0.418204	-0.673858
C	-1.280405	2.899271	-0.766265
C	-0.958992	1.740924	1.317835
C	4.638120	0.277272	-0.194810
C	-0.199056	3.716650	-0.476041
C	0.112697	2.568774	1.609574
C	0.500980	3.552110	0.710346
C	-6.191707	0.446193	-1.091039
H	-0.476096	-0.371261	-1.007036
H	2.476361	-1.961033	0.327438
H	1.907483	-2.706556	-1.152889
H	-3.209585	-2.282037	1.665170
H	1.335932	1.223421	-0.829553
H	1.899507	0.346483	0.582623
H	-1.437805	-3.891866	2.302336
H	-1.835836	3.031843	-1.685193
H	-1.261012	0.984292	2.030490
H	0.096693	4.484257	-1.178459
H	0.645350	2.447823	2.543540
H	1.342179	4.192697	0.936855
H	-5.998257	2.479980	-1.318932
H	-7.567725	1.832501	-1.678805

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	C19	1.729381
F2	C23	1.346577
F3	C23	1.355839
F4	C27	1.336355
F5	C27	1.326169
F6	C27	1.327769
O7	C20	1.398803
O7	C16	1.401377
O8	C31	1.207595
N9	C13	1.412403
N9	N10	1.332653
N9	C17	1.357099
N10	C24	1.308466
N11	C17	1.309051
N11	C24	1.351699
N12	C31	1.349751
N12	H44	1.004650
N12	H45	1.003843
C13	C18	1.385110
C13	C15	1.385557
C14	C19	1.391968
C14	C16	1.510359
C14	C15	1.387169
C15	H32	1.080950
C16	H34	1.092708
C16	H33	1.096531
C17	C21	1.465600
C18	H35	1.081042
C18	C22	1.383038
C19	C22	1.385625
C20	C23	1.522875
C20	H36	1.095317
C20	H37	1.094580
C21	C26	1.393408
C21	C25	1.392196
C22	H38	1.080905
C23	C27	1.539179
C24	C31	1.492069
C25	C28	1.386237
C25	H39	1.081900
C26	H40	1.082398
C26	C29	1.385267
C28	H41	1.081702
C28	C30	1.387313
C29	H42	1.081962
C29	C30	1.387921
C30	H43	1.081330

Total SCF energy

	Value	Units
Total Energy	-2061.54170103	Eh
Nuclear Repulsion	3377.80624751	Eh
Electronic Energy	-5439.34794854	Eh
One Electron Energy	-9552.10231713	Eh
Two Electron Energy	4112.75436860	Eh
Potential Energy	-4116.46674838	Eh
Kinetic Energy	2054.92504736	Eh
Virial Ratio	2.00321990
Dispersion correction	-0.026830715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.58817	34.42284	0.83467
y	11.07262	-9.87400	1.19862
z	1.73972	-0.91689	0.82283
μ [Debye]			4.26114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54170103	Eh
Final Single Point Energy	-2061.56853174
Nuclear Repulsion	3377.80624751	Eh
Dispersion correction	-0.026830715	Eh

Report data

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