flupoxam_CONF461_water

Title:	flupoxam_CONF461_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371666
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_CONF461_water
Cl	2.183575	-3.375193	-2.682316
F	1.955669	0.653518	2.883952
F	3.756889	-0.462928	3.370574
F	3.462497	2.494218	1.529026
F	5.251045	1.368292	1.948818
F	4.084547	2.179127	3.567347
O	2.332294	-1.577178	1.352689
O	-1.525113	3.712362	1.811368
N	-1.774072	0.470573	-0.628954
N	-1.389280	1.465806	0.165468
N	-3.588951	1.578164	-0.211492
N	-3.736081	3.889128	1.347761
C	-0.814771	-0.439210	-1.137617
C	1.111333	-1.828731	-0.735868
C	0.145150	-0.943751	-0.276199
C	2.161652	-2.371430	0.202850
C	-3.108622	0.534552	-0.845726
C	-0.832476	-0.794068	-2.476905
C	1.049366	-2.217653	-2.070412
C	3.082827	-0.414060	1.108815
C	-3.901759	-0.412812	-1.629305
C	0.098503	-1.706325	-2.938975
C	3.186055	0.321046	2.427006
C	-2.506756	2.106478	0.388734
C	-4.868321	0.082243	-2.502348
C	-3.732727	-1.790005	-1.493873
C	4.012386	1.618375	2.365115
C	-5.648921	-0.791272	-3.243318
C	-4.517409	-2.658138	-2.236406
C	-5.472812	-2.162197	-3.114265
C	-2.538948	3.313688	1.250306
H	0.143809	-0.641561	0.762514
H	1.863027	-3.363109	0.550717
H	3.115390	-2.491031	-0.322876
H	-1.552812	-0.368976	-3.162006
H	4.085035	-0.660750	0.739634
H	2.609673	0.241724	0.369003
H	0.089603	-2.004604	-3.978063
H	-5.002917	1.150390	-2.610876
H	-3.003566	-2.189410	-0.800925
H	-6.392786	-0.399121	-3.923940
H	-4.385532	-3.725964	-2.124342
H	-6.081468	-2.843552	-3.694080
H	-4.539566	3.515012	0.869941
H	-3.857546	4.710335	1.919451

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	1.732269
F2	C23	1.353952
F3	C23	1.353066
F4	C27	1.329859
F5	C27	1.330459
F6	C27	1.328537
O7	C16	1.407865
O7	C20	1.405567
O8	C31	1.225395
N9	C17	1.353554
N9	N10	1.330286
N9	C13	1.416581
N10	C24	1.307311
N11	C17	1.312286
N11	C24	1.345560
N12	H44	1.006908
N12	C31	1.331824
N12	H45	1.007950
C13	C18	1.385615
C13	C15	1.384937
C14	C19	1.391441
C14	C16	1.509597
C14	C15	1.388523
C15	H32	1.081779
C16	H34	1.095586
C16	H33	1.092527
C17	C21	1.463066
C18	C22	1.382911
C18	H35	1.081180
C19	C22	1.385640
C20	H37	1.096015
C20	C23	1.512833
C20	H36	1.096162
C21	C25	1.393386
C21	C26	1.394121
C22	H38	1.081089
C23	C27	1.539388
C24	C31	1.483475
C25	C28	1.386146
C25	H39	1.082050
C26	H40	1.082302
C26	C29	1.385906
C28	C30	1.388202
C28	H41	1.081834
C29	H42	1.081759
C29	C30	1.389024
C30	H43	1.082078

Solvation input


CPCM Dielectric	-0.05544706Eh
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	-2061.56989743	Eh
Nuclear Repulsion	3274.58874210	Eh
Electronic Energy	-5336.15863953	Eh
One Electron Energy	-9347.64475636	Eh
Two Electron Energy	4011.48611683	Eh
Potential Energy	-4116.44400074	Eh
Kinetic Energy	2054.87410331	Eh
Virial Ratio	2.00325849
Dispersion correction	-0.022707589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.53586	39.47039	-2.06547
y	-9.69268	7.67229	-2.02039
z	-23.10029	19.83996	-3.26033
μ [Debye]			11.07300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56989743	Eh
Final Single Point Energy	-2061.59260502
CPCM Dielectric	-0.05544706	Eh
Nuclear Repulsion	3274.5887421	Eh
Dispersion correction	-0.022707589	Eh

Report data

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