Benzpyrimoxan_CONF28_octanol

Title:	Benzpyrimoxan_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352223
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Benzpyrimoxan_CONF28_octanol
F	-5.325888	1.885651	-1.011841
F	-4.246978	2.838145	0.583639
F	-5.454897	1.106563	0.985040
O	3.145729	0.777855	-0.938647
O	2.393692	0.715008	1.254668
O	1.084193	-1.243470	-0.502825
N	2.145218	-3.248148	-0.234804
N	4.362383	-3.340810	0.569035
C	3.355931	0.267436	0.344004
C	2.177694	2.774035	0.007893
C	3.193531	2.197447	-0.960907
C	2.384480	2.132600	1.368054
C	3.293283	-1.226307	0.269742
C	2.158300	-1.933260	-0.163633
C	4.367095	-2.007270	0.627541
C	-0.136658	-1.919125	-0.781534
C	-1.262142	-0.943893	-0.587069
C	-2.439702	-1.104420	-1.309529
C	-1.183388	0.082796	0.348520
C	-3.432189	0.761141	-0.166352
C	-3.521918	-0.265273	-1.099695
C	-2.258466	0.930597	0.557159
C	3.247332	-3.887788	0.134878
C	-4.609224	1.647827	0.093758
H	4.357185	0.573646	0.698989
H	2.302367	3.856015	0.082235
H	1.163050	2.581250	-0.350359
H	4.203788	2.542704	-0.700707
H	2.994197	2.503512	-1.988002
H	1.583583	2.387279	2.062479
H	3.330306	2.476158	1.809668
H	-0.265708	-2.769881	-0.107817
H	-0.126304	-2.309448	-1.802262
H	5.279386	-1.539577	0.983848
H	-2.517408	-1.893896	-2.047542
H	-0.281723	0.233482	0.925621
H	-4.425591	-0.417443	-1.675434
H	-2.163433	1.720026	1.290807
H	3.218995	-4.969322	0.070057

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	C24	1.338849
F2	C24	1.337185
F3	C24	1.342577
O4	C11	1.420571
O4	C9	1.396390
O5	C12	1.422149
O5	C9	1.398404
O6	C16	1.422907
O6	C14	1.320821
N7	C14	1.316878
N7	C23	1.326823
N8	C15	1.334831
N8	C23	1.315681
C9	H25	1.105572
C9	C13	1.496899
C10	H26	1.091673
C10	C12	1.517971
C10	C11	1.517548
C10	H27	1.093167
C11	H28	1.098875
C11	H29	1.090107
C12	H30	1.090194
C12	H31	1.098928
C13	C15	1.375135
C13	C14	1.405625
C15	H34	1.085342
C16	C17	1.501868
C16	H32	1.092856
C16	H33	1.092861
C17	C19	1.391265
C17	C18	1.390814
C18	C21	1.385420
C18	H35	1.083501
C19	C22	1.384951
C19	H36	1.081088
C20	C22	1.389176
C20	C24	1.496423
C20	C21	1.390218
C21	H37	1.082246
C22	H38	1.081882
C23	H39	1.083845

Solvation input


CPCM Dielectric	-0.02828728Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1253.60544306	Eh
Nuclear Repulsion	2093.83864832	Eh
Electronic Energy	-3347.44409137	Eh
One Electron Energy	-5879.21018769	Eh
Two Electron Energy	2531.76609632	Eh
Potential Energy	-2502.31204777	Eh
Kinetic Energy	1248.70660471	Eh
Virial Ratio	2.00392313
Dispersion correction	-0.017838055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.74066	-30.88208	0.85858
y	-0.68525	1.60207	0.91682
z	-1.07549	0.92968	-0.14582
μ [Debye]			3.21412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60544306	Eh
Final Single Point Energy	-1253.62328111
CPCM Dielectric	-0.02828728	Eh
Nuclear Repulsion	2093.83864832	Eh
Dispersion correction	-0.017838055	Eh

Report data

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