Fluacrypyrim_CONF35_water

Title:	Fluacrypyrim_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344691
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_CONF35_water
F	-4.936277	-0.393264	-0.478581
F	-4.133197	-2.309383	0.074244
F	-4.050403	-0.668016	1.461248
O	0.668442	-1.741230	-1.097390
O	-1.223448	2.391085	-1.377178
O	2.879928	-2.474218	1.123404
O	-0.020820	1.094780	1.780077
O	0.925677	-2.889974	2.123855
N	-0.272775	0.317717	-1.344888
N	-2.502347	0.708865	-0.687390
C	2.508565	-0.076151	-0.824418
C	2.339193	0.146385	0.547614
C	1.897025	-1.216637	-1.599205
C	3.322284	0.785712	-1.555629
C	0.071962	2.983137	-1.642370
C	2.985514	1.234102	1.137003
C	1.445613	-0.680522	1.390763
C	3.964933	1.856830	-0.956345
C	3.793274	2.085105	0.400802
C	-0.376194	-0.938858	-0.982646
C	-0.031314	4.420703	-1.182383
C	0.421215	2.867191	-3.111023
C	-1.320823	1.098009	-1.132473
C	-1.562255	-1.477120	-0.466221
C	-2.594381	-0.578001	-0.372969
C	1.691015	-2.109098	1.592304
C	0.344088	-0.163225	1.968082
C	-3.939607	-0.994203	0.167749
C	3.223213	-3.857144	1.191518
C	-1.142568	1.554328	2.530817
H	1.763077	-0.913469	-2.639765
H	2.568185	-2.076071	-1.599486
H	3.441851	0.621429	-2.620265
H	0.821594	2.463747	-1.040576
H	2.856059	1.407453	2.198051
H	4.587748	2.513533	-1.549499
H	4.282458	2.920390	0.884219
H	-0.781773	4.972576	-1.750370
H	0.928265	4.916520	-1.327397
H	-0.280109	4.483475	-0.122471
H	1.391905	3.330887	-3.288876
H	-0.313515	3.381240	-3.732927
H	0.488033	1.830446	-3.437729
H	-1.635234	-2.515121	-0.177817
H	-0.299800	-0.775135	2.595249
H	4.204356	-3.943082	0.733212
H	3.279313	-4.206751	2.222302
H	2.515004	-4.472879	0.637139
H	-0.864872	1.723849	3.571517
H	-1.968167	0.843831	2.489141
H	-1.456879	2.494625	2.086447

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	1.331248
F2	C28	1.332636
F3	C28	1.338586
O4	C13	1.427036
O4	C20	1.322207
O5	C23	1.319624
O5	C15	1.448772
O6	C26	1.329170
O6	C29	1.426523
O7	C30	1.425873
O7	C27	1.323284
O8	C26	1.215753
N9	C20	1.311829
N9	C23	1.323775
N10	C25	1.327914
N10	C23	1.321185
C11	C12	1.400243
C11	C14	1.392701
C11	C13	1.508305
C12	C16	1.395793
C12	C17	1.480932
C13	H31	1.092071
C13	H32	1.090451
C14	C18	1.385436
C14	H33	1.083852
C15	C21	1.512895
C15	C22	1.514055
C15	H34	1.092644
C16	C19	1.385162
C16	H35	1.082881
C17	C26	1.463445
C17	C27	1.346941
C18	C19	1.386876
C18	H36	1.082122
C19	H37	1.081986
C20	C24	1.401129
C21	H38	1.091037
C21	H40	1.090529
C21	H39	1.089796
C22	H43	1.089055
C22	H42	1.091256
C22	H41	1.090360
C24	H44	1.079791
C24	C25	1.372004
C25	C28	1.508388
C27	H45	1.087366
C29	H47	1.089903
C29	H48	1.089966
C29	H46	1.086311
C30	H50	1.090026
C30	H49	1.090371
C30	H51	1.086469

Solvation input


CPCM Dielectric	-0.04050007Eh
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	-1560.12638549	Eh
Nuclear Repulsion	3309.40690244	Eh
Electronic Energy	-4869.53328793	Eh
One Electron Energy	-8722.79055232	Eh
Two Electron Energy	3853.25726439	Eh
Potential Energy	-3114.12454752	Eh
Kinetic Energy	1553.99816203	Eh
Virial Ratio	2.00394352
Dispersion correction	-0.034199119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.37875	-33.92013	2.45862
y	21.10331	-20.34615	0.75716
z	-6.12936	5.58105	-0.54831
μ [Debye]			6.68581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12638549	Eh
Final Single Point Energy	-1560.16058461
CPCM Dielectric	-0.04050007	Eh
Nuclear Repulsion	3309.40690244	Eh
Dispersion correction	-0.034199119	Eh

Report data

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