flutolanil_CONF53_gas

Title:	flutolanil_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422463
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_CONF53_gas
F	-2.904489	-1.059917	-2.215504
F	-4.064326	0.743409	-2.301796
F	-1.977770	0.842626	-1.801041
O	4.102875	-0.762731	-0.574621
O	-0.607032	-1.331554	-0.215541
N	-0.197601	0.582694	0.966912
C	5.517464	-0.673760	-0.667243
C	-2.440863	-0.209806	0.790933
C	1.191089	0.742038	0.888684
C	3.399047	0.120269	0.154724
C	-3.434576	-0.019992	-0.170723
C	2.023227	-0.118476	0.189647
C	-0.988303	-0.389624	0.434422
C	6.183405	-1.225997	0.584206
C	5.911405	-1.453356	-1.907233
C	1.732029	1.842299	1.561416
C	3.942059	1.212612	0.824899
C	-2.801082	-0.315911	2.128722
C	-4.763957	0.052075	0.220775
C	3.091968	2.061891	1.520060
C	-3.089122	0.119799	-1.628966
C	-4.131162	-0.251691	2.513931
C	-5.113379	-0.069190	1.556961
H	5.814038	0.372846	-0.812210
H	1.631736	-0.970864	-0.342019
H	-0.683249	1.331273	1.433501
H	5.932187	-2.278912	0.717427
H	7.267757	-1.146481	0.499822
H	5.881385	-0.693092	1.485718
H	5.626074	-2.502056	-1.817644
H	6.990766	-1.408511	-2.051610
H	5.434418	-1.044414	-2.797253
H	1.090956	2.519681	2.113038
H	5.001971	1.420845	0.818255
H	-2.033465	-0.474408	2.875968
H	-5.540969	0.209830	-0.513624
H	3.508230	2.913292	2.042028
H	-4.395654	-0.347086	3.558424
H	-6.154435	-0.015525	1.844580

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	1.330356
F2	C21	1.338885
F3	C21	1.336859
O4	C7	1.420407
O4	C10	1.344250
O5	C13	1.206255
N6	C9	1.399989
N6	H26	1.006941
N6	C13	1.361675
C7	H24	1.097431
C7	C15	1.516751
C7	C14	1.521370
C8	C11	1.395807
C8	C13	1.506441
C8	C18	1.389495
C9	C16	1.398484
C9	C12	1.386215
C10	C12	1.396818
C10	C17	1.391837
C11	C19	1.387702
C11	C21	1.505109
C12	H25	1.078193
C14	H29	1.089921
C14	H28	1.090533
C14	H27	1.090637
C15	H31	1.089897
C15	H32	1.089443
C15	H30	1.090510
C16	C20	1.378175
C16	H33	1.083563
C17	H34	1.080194
C17	C20	1.388228
C18	H35	1.082928
C18	C22	1.386226
C19	H36	1.080729
C19	C23	1.386432
C20	H37	1.081947
C22	C23	1.383419
C22	H38	1.081675
C23	H39	1.081389

Total SCF energy

	Value	Units
Total Energy	-1162.33122915	Eh
Nuclear Repulsion	1902.27206179	Eh
Electronic Energy	-3064.60329094	Eh
One Electron Energy	-5370.45699234	Eh
Two Electron Energy	2305.85370140	Eh
Potential Energy	-2320.09329516	Eh
Kinetic Energy	1157.76206601	Eh
Virial Ratio	2.00394655
Dispersion correction	-0.016607983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.76505	-41.72937	0.03568
y	-2.48349	3.40695	0.92346
z	14.41700	-12.83746	1.57954
μ [Debye]			4.65156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.33122915	Eh
Final Single Point Energy	-1162.34783713
Nuclear Repulsion	1902.27206179	Eh
Dispersion correction	-0.016607983	Eh

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