Fluacrypyrim_CONF53_water

Title:	Fluacrypyrim_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344681
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF53_water
F	-4.278026	-2.077030	0.980554
F	-3.833815	-1.691051	-1.089243
F	-2.875864	-3.324822	-0.070184
O	1.121271	-1.005503	1.689484
O	-1.786459	2.297551	0.781293
O	-0.042957	-0.388003	-2.148911
O	2.210067	2.450856	-0.416308
O	1.465423	-1.980456	-1.728398
N	-0.399444	0.666326	1.323096
N	-2.523378	0.155659	0.433911
C	3.321860	-0.340132	0.999343
C	3.191950	-0.201405	-0.388580
C	2.176569	-0.057618	1.928173
C	4.539897	-0.748640	1.532336
C	-2.988219	2.849316	0.197589
C	4.283607	-0.487360	-1.202706
C	1.915102	0.221039	-1.014269
C	5.625706	-1.020354	0.712478
C	5.495713	-0.891689	-0.661611
C	-0.082405	-0.604092	1.322508
C	-2.593242	4.195903	-0.369267
C	-4.069882	2.955914	1.251725
C	-1.593705	0.993681	0.839786
C	-0.988202	-1.604577	0.926000
C	-2.196866	-1.134909	0.497645
C	1.115801	-0.819210	-1.657974
C	1.495067	1.499768	-0.994861
C	-3.298251	-2.068894	0.071318
C	-0.869958	-1.336912	-2.819391
C	1.642328	3.760899	-0.425754
H	2.488509	-0.188912	2.964484
H	1.807647	0.959805	1.819044
H	4.638169	-0.859689	2.605467
H	-3.318707	2.197082	-0.612071
H	4.184083	-0.383168	-2.276088
H	6.564879	-1.337186	1.146261
H	6.333199	-1.105082	-1.312764
H	-3.458650	4.654304	-0.847317
H	-1.810193	4.099736	-1.122737
H	-2.244209	4.873607	0.411019
H	-4.972285	3.376150	0.807148
H	-3.761005	3.611691	2.067091
H	-4.330310	1.983497	1.669236
H	-0.719903	-2.649803	0.949527
H	0.561618	1.805700	-1.458718
H	-1.774523	-0.801148	-3.092629
H	-0.389007	-1.708965	-3.724402
H	-1.127120	-2.179237	-2.177510
H	2.375844	4.422770	0.025450
H	0.722865	3.792242	0.159172
H	1.438574	4.092346	-1.443907

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	C28	1.336688
F2	C28	1.332853
F3	C28	1.332587
O4	C20	1.320847
O4	C13	1.438441
O5	C23	1.319338
O5	C15	1.445469
O6	C26	1.330293
O6	C29	1.426149
O7	C30	1.427806
O7	C27	1.323071
O8	C26	1.214779
N9	C20	1.309380
N9	C23	1.329289
N10	C25	1.332756
N10	C23	1.315792
C11	C12	1.400875
C11	C13	1.501410
C11	C14	1.390890
C12	C17	1.483336
C12	C16	1.391505
C13	H31	1.090177
C13	H32	1.087733
C14	H33	1.083328
C14	C18	1.387435
C15	C21	1.513482
C15	H34	1.090954
C15	C22	1.514120
C16	C19	1.387612
C16	H35	1.083010
C17	C27	1.346088
C17	C26	1.461286
C18	C19	1.386208
C18	H36	1.081941
C19	H37	1.082090
C20	C24	1.406647
C21	H40	1.090850
C21	H39	1.090931
C21	H38	1.089768
C22	H42	1.090995
C22	H41	1.090219
C22	H43	1.089832
C24	C25	1.365630
C24	H44	1.079368
C25	C28	1.505700
C27	H45	1.086317
C29	H48	1.089796
C29	H47	1.090313
C29	H46	1.086250
C30	H51	1.089958
C30	H50	1.090199
C30	H49	1.086142

Solvation input


CPCM Dielectric	-0.04295191Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1560.12933694	Eh
Nuclear Repulsion	3242.60071977	Eh
Electronic Energy	-4802.73005671	Eh
One Electron Energy	-8589.48890627	Eh
Two Electron Energy	3786.75884956	Eh
Potential Energy	-3114.13407521	Eh
Kinetic Energy	1554.00473827	Eh
Virial Ratio	2.00394117
Dispersion correction	-0.031388882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.43163	-13.61093	-0.17930
y	33.89471	-30.94531	2.94940
z	-2.98389	2.87598	-0.10792
μ [Debye]			7.51563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12933694	Eh
Final Single Point Energy	-1560.16072582
CPCM Dielectric	-0.04295191	Eh
Nuclear Repulsion	3242.60071977	Eh
Dispersion correction	-0.031388882	Eh

Report data

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