flupoxam_CONF274_water

Title:	flupoxam_CONF274_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371688
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_CONF274_water
Cl	1.611982	-4.499717	-1.604334
F	3.850033	0.255750	2.866402
F	4.076618	1.300922	0.959393
F	1.305801	1.629313	0.901609
F	2.388163	2.544719	2.520552
F	1.212623	0.783428	2.885469
O	2.271206	-1.654933	1.702196
O	-4.725909	2.626013	1.959001
N	-1.977426	-0.045839	-0.206987
N	-2.564828	-0.005644	0.984113
N	-3.113590	1.801793	-0.211410
N	-4.011965	0.853930	3.173240
C	-1.133085	-1.126576	-0.555878
C	0.755178	-2.506903	0.022473
C	-0.131138	-1.482865	0.325465
C	1.875615	-2.806936	0.988999
C	-2.300723	1.054984	-0.919733
C	-1.302624	-1.798799	-1.754867
C	0.569702	-3.183916	-1.178488
C	3.015316	-0.765860	0.910990
C	-1.781652	1.376207	-2.249325
C	-0.443496	-2.838281	-2.061974
C	3.246137	0.515198	1.684391
C	-3.238133	1.115303	0.937408
C	-0.415682	1.309917	-2.519929
C	-2.666350	1.792273	-3.240775
C	2.009252	1.378516	2.004242
C	0.055559	1.653628	-3.777132
C	-2.189306	2.129749	-4.497741
C	-0.829226	2.060611	-4.767264
C	-4.064570	1.601393	2.070490
H	-0.029792	-0.945546	1.256672
H	1.543057	-3.534559	1.731860
H	2.730872	-3.247343	0.466879
H	-2.093779	-1.530220	-2.441554
H	4.000255	-1.183122	0.664688
H	2.520228	-0.524762	-0.036307
H	-0.565099	-3.379296	-2.990003
H	0.282908	1.015407	-1.746872
H	-3.726706	1.841251	-3.031010
H	1.117009	1.611097	-3.981287
H	-2.880950	2.446119	-5.266900
H	-0.457962	2.328125	-5.747707
H	-3.456550	0.015561	3.220368
H	-4.552867	1.116219	3.982117

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	1.731769
F2	C23	1.352462
F3	C23	1.353766
F4	C27	1.331744
F5	C27	1.330481
F6	C27	1.328649
O7	C16	1.411472
O7	C20	1.403623
O8	C31	1.224600
N9	C13	1.415143
N9	N10	1.328675
N9	C17	1.350681
N10	C24	1.308451
N11	C24	1.344084
N11	C17	1.311563
N12	H45	1.007796
N12	H44	1.006762
N12	C31	1.333239
C13	C18	1.384992
C13	C15	1.381161
C14	C15	1.387809
C14	C19	1.391063
C14	C16	1.509825
C15	H32	1.079875
C16	H33	1.091729
C16	H34	1.094547
C17	C21	1.463022
C18	C22	1.383090
C18	H35	1.081480
C19	C22	1.388013
C20	H37	1.095724
C20	H36	1.097669
C20	C23	1.514113
C21	C25	1.394093
C21	C26	1.392399
C22	H38	1.081075
C23	C27	1.541917
C24	C31	1.484303
C25	C28	1.385917
C25	H39	1.082766
C26	H40	1.082014
C26	C29	1.386155
C28	H41	1.081741
C28	C30	1.388827
C29	C30	1.388251
C29	H42	1.081696
C30	H43	1.081975

Solvation input


CPCM Dielectric	-0.05733844Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.56830433	Eh
Nuclear Repulsion	3414.75419685	Eh
Electronic Energy	-5476.32250117	Eh
One Electron Energy	-9626.13354882	Eh
Two Electron Energy	4149.81104764	Eh
Potential Energy	-4116.47376066	Eh
Kinetic Energy	2054.90545633	Eh
Virial Ratio	2.00324241
Dispersion correction	-0.025084729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.14348	21.05462	1.91115
y	-3.78621	0.46362	-3.32258
z	-20.36659	18.58723	-1.77935
μ [Debye]			10.74136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56830433	Eh
Final Single Point Energy	-2061.59338906
CPCM Dielectric	-0.05733844	Eh
Nuclear Repulsion	3414.75419685	Eh
Dispersion correction	-0.025084729	Eh

Report data

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