flupoxam_CONF1_water

Title:	flupoxam_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371740
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_CONF1_water
Cl	1.097362	-4.966031	-0.607248
F	4.735560	0.441771	0.964342
F	3.828311	1.657701	-0.602101
F	2.902862	1.139192	2.721033
F	1.615542	1.981472	1.213994
F	3.515834	2.895995	1.644921
O	2.374058	-1.091353	1.076337
O	-6.180626	0.126126	1.564231
N	-2.486040	-0.327179	-0.058397
N	-3.672339	-0.482764	0.523275
N	-3.361099	1.654006	-0.054241
N	-5.876346	2.294490	0.980152
C	-1.612889	-1.436691	-0.191772
C	0.542560	-2.438540	0.189870
C	-0.331790	-1.367337	0.329798
C	1.941210	-2.388889	0.754215
C	-2.302611	0.964543	-0.414068
C	-2.068484	-2.575712	-0.833316
C	0.067234	-3.581331	-0.447528
C	2.736219	-0.318483	-0.038693
C	-1.137367	1.509992	-1.108886
C	-1.220422	-3.661332	-0.952215
C	3.552948	0.856147	0.451895
C	-4.161250	0.730184	0.507041
C	-0.678963	2.776050	-0.750334
C	-0.505574	0.816354	-2.141074
C	2.882724	1.731297	1.532804
C	0.408656	3.334039	-1.402618
C	0.580879	1.380803	-2.790684
C	1.045102	2.635825	-2.419046
C	-5.503515	1.018936	1.067797
H	-0.016279	-0.473453	0.852342
H	1.979069	-2.966054	1.681054
H	2.643517	-2.857531	0.055783
H	-3.068765	-2.622497	-1.241074
H	3.359884	-0.886253	-0.741101
H	1.871297	0.053620	-0.598624
H	-1.561127	-4.561414	-1.444628
H	-1.164891	3.321252	0.047726
H	-0.868316	-0.152329	-2.458423
H	0.763033	4.313375	-1.110300
H	1.062587	0.838323	-3.592944
H	1.895637	3.071303	-2.926430
H	-5.279336	2.989394	0.562250
H	-6.773258	2.586599	1.335608

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	1.733225
F2	C23	1.353839
F3	C23	1.352487
F4	C27	1.327736
F5	C27	1.330405
F6	C27	1.330383
O7	C16	1.405247
O7	C20	1.404201
O8	C31	1.225576
N9	C13	1.418167
N9	N10	1.330359
N9	C17	1.352292
N10	C24	1.307876
N11	C24	1.344889
N11	C17	1.313481
N12	C31	1.331812
N12	H45	1.008032
N12	H44	1.006953
C13	C15	1.384940
C13	C18	1.384382
C14	C19	1.392186
C14	C16	1.509030
C14	C15	1.389800
C15	H32	1.082418
C16	H34	1.095750
C16	H33	1.092512
C17	C21	1.462218
C18	H35	1.081211
C18	C22	1.382721
C19	C22	1.385340
C20	C23	1.512441
C20	H37	1.095479
C20	H36	1.097587
C21	C25	1.393412
C21	C26	1.394886
C22	H38	1.081063
C23	C27	1.543843
C24	C31	1.483071
C25	H39	1.081791
C25	C28	1.385547
C26	H40	1.081961
C26	C29	1.385993
C28	H41	1.081726
C28	C30	1.387693
C29	C30	1.388776
C29	H42	1.081641
C30	H43	1.081892

Solvation input


CPCM Dielectric	-0.05332772Eh
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	-2061.56972969	Eh
Nuclear Repulsion	3431.27652310	Eh
Electronic Energy	-5492.84625279	Eh
One Electron Energy	-9659.26319626	Eh
Two Electron Energy	4166.41694346	Eh
Potential Energy	-4116.45886360	Eh
Kinetic Energy	2054.88913391	Eh
Virial Ratio	2.00325107
Dispersion correction	-0.026963307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.88149	23.69722	1.81573
y	1.49556	-0.79566	0.69990
z	-14.24791	11.83156	-2.41635
μ [Debye]			7.88592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56972969	Eh
Final Single Point Energy	-2061.596693
CPCM Dielectric	-0.05332772	Eh
Nuclear Repulsion	3431.2765231	Eh
Dispersion correction	-0.026963307	Eh

Report data

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