Halfenprox_CONF217_water

Title:	Halfenprox_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418783
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF217_water
Br	1.027382	-2.315902	3.039062
F	3.148356	-3.153419	1.624934
F	1.392045	-4.353270	1.331025
O	-3.731822	0.609589	-0.026198
O	1.639698	-2.385018	0.324496
O	0.570042	4.105656	-0.945859
C	-3.303043	-0.715116	-1.986812
C	-3.588304	0.681761	-1.429050
C	-2.005968	-1.213738	-1.362914
C	-3.155212	-0.595963	-3.506847
C	-4.488832	-1.635696	-1.697909
C	-1.971681	-2.265120	-0.455925
C	-0.792522	-0.585812	-1.656848
C	-3.395144	1.795377	0.666010
C	-0.790321	-2.700132	0.135162
C	0.393213	-0.989293	-1.070809
C	0.387675	-2.045362	-0.172338
C	-1.905465	2.015272	0.701313
C	-1.314097	2.960707	-0.128187
C	-1.097636	1.217573	1.507911
C	0.065088	3.115149	-0.141533
C	0.278079	1.388264	1.496470
C	0.872312	2.336197	0.674904
C	1.835939	-3.095670	1.435211
C	1.701431	3.888472	-1.689512
C	2.517103	4.989671	-1.913241
C	2.005983	2.655053	-2.253356
C	3.647526	4.853753	-2.705562
C	3.147911	2.532138	-3.033119
C	3.973079	3.624637	-3.263317
H	-2.770941	1.353816	-1.714643
H	-4.504428	1.082890	-1.883964
H	-4.087732	-0.246808	-3.953077
H	-2.372544	0.104280	-3.799005
H	-2.918311	-1.563881	-3.949699
H	-4.317967	-2.638947	-2.089615
H	-5.382003	-1.243020	-2.185523
H	-4.714852	-1.729340	-0.636343
H	-2.877963	-2.791108	-0.191036
H	-0.757340	0.247540	-2.347844
H	-3.896976	2.666439	0.229074
H	-3.779406	1.673057	1.680066
H	-0.838805	-3.544254	0.807125
H	1.319829	-0.480957	-1.305942
H	-1.928933	3.585222	-0.766073
H	-1.545110	0.469305	2.150670
H	0.906220	0.780969	2.134216
H	1.947540	2.461757	0.679455
H	2.264241	5.945957	-1.472731
H	1.365455	1.795574	-2.096839
H	4.279093	5.715187	-2.879596
H	3.386128	1.570838	-3.469500
H	4.859294	3.519826	-3.874789

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C24	1.958096
F2	C24	1.327316
F3	C24	1.337705
O4	C8	1.412020
O4	C14	1.413718
O5	C24	1.333126
O5	C17	1.389162
O6	C25	1.371215
O6	C21	1.372233
C7	C11	1.528734
C7	C10	1.531848
C7	C9	1.523245
C7	C8	1.530927
C8	H31	1.096040
C8	H32	1.098697
C9	C12	1.388960
C9	C13	1.397548
C10	H34	1.090076
C10	H35	1.090461
C10	H33	1.091157
C11	H38	1.089393
C11	H37	1.090741
C11	H36	1.090477
C12	C15	1.390766
C12	H39	1.080822
C13	C16	1.382825
C13	H40	1.083138
C14	H41	1.096128
C14	C18	1.506235
C14	H42	1.091297
C15	C17	1.382373
C15	H43	1.080012
C16	H44	1.082733
C16	C17	1.386565
C18	C20	1.392664
C18	C19	1.389832
C19	H45	1.083947
C19	C21	1.387869
C20	H46	1.083179
C20	C22	1.386311
C21	C23	1.387424
C22	C23	1.388042
C22	H47	1.081706
C23	H48	1.082544
C25	C26	1.388530
C25	C27	1.389962
C26	H49	1.082807
C26	C28	1.387120
C27	C29	1.388214
C27	H50	1.083272
C28	C30	1.388453
C28	H51	1.082235
C29	C30	1.388325
C29	H52	1.082254
C30	H53	1.081786

Solvation input


CPCM Dielectric	-0.02784003Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.09827641	Eh
Nuclear Repulsion	3562.49701897	Eh
Electronic Energy	-7490.59529538	Eh
One Electron Energy	-12521.77109276	Eh
Two Electron Energy	5031.17579738	Eh
Potential Energy	-7846.87010673	Eh
Kinetic Energy	3918.77183032	Eh
Virial Ratio	2.00237994
Dispersion correction	-0.033030265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.24092	38.57267	-0.66825
y	46.17211	-45.58403	0.58808
z	-59.87912	58.75716	-1.12196
μ [Debye]			3.64037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09827641	Eh
Final Single Point Energy	-3928.13130668
CPCM Dielectric	-0.02784003	Eh
Nuclear Repulsion	3562.49701897	Eh
Dispersion correction	-0.033030265	Eh

Report data

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