Halfenprox_CONF338_water

Title:	Halfenprox_CONF338_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418764
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_CONF338_water
Br	1.540938	-3.561227	-0.689607
F	1.396719	-5.569051	1.094558
F	1.479358	-3.622745	1.988740
O	-2.313512	0.725254	-1.730368
O	-0.405214	-4.409652	1.099549
O	1.919185	4.138711	0.613115
C	-3.890335	-0.048861	-0.096019
C	-3.028103	1.119219	-0.579181
C	-2.971243	-1.222767	0.221517
C	-4.936406	-0.387656	-1.157829
C	-4.629369	0.404113	1.168223
C	-3.009102	-2.419507	-0.487991
C	-2.024573	-1.110267	1.242050
C	-1.330109	1.650417	-2.130601
C	-2.137913	-3.461695	-0.200789
C	-1.150835	-2.139889	1.552237
C	-1.213903	-3.310001	0.813919
C	-0.155456	1.697341	-1.185995
C	0.330944	2.919428	-0.742202
C	0.443176	0.517363	-0.748299
C	1.426411	2.960859	0.113141
C	1.518377	0.570741	0.123427
C	2.024196	1.790261	0.553113
C	0.925327	-4.332646	0.998236
C	1.919754	5.266458	-0.171469
C	2.353130	5.241281	-1.491502
C	1.525261	6.455811	0.423461
C	2.378235	6.423382	-2.217158
C	1.566446	7.632923	-0.311419
C	1.986173	7.621812	-1.634124
H	-3.669796	1.983013	-0.803287
H	-2.344777	1.428661	0.221803
H	-5.591032	-1.195903	-0.828331
H	-5.564238	0.486138	-1.339656
H	-4.501751	-0.680727	-2.112996
H	-5.260553	-0.397381	1.553682
H	-5.273749	1.256758	0.946464
H	-3.950462	0.707237	1.965586
H	-3.722081	-2.563675	-1.287536
H	-1.951897	-0.198619	1.821040
H	-0.994366	1.328453	-3.119265
H	-1.754214	2.655859	-2.247535
H	-2.184418	-4.383732	-0.765622
H	-0.450671	-2.016651	2.366651
H	-0.155465	3.834313	-1.060468
H	0.067445	-0.441651	-1.082743
H	1.980492	-0.344513	0.470044
H	2.870000	1.832336	1.227341
H	2.670698	4.314493	-1.952591
H	1.193340	6.460287	1.453907
H	2.712824	6.405002	-3.246062
H	1.260694	8.560451	0.154701
H	2.010973	8.539417	-2.206392

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	1.955218
F2	C24	1.326720
F3	C24	1.338659
O4	C8	1.411056
O4	C14	1.408259
O5	C24	1.336613
O5	C17	1.394559
O6	C25	1.373822
O6	C21	1.371180
C7	C8	1.530131
C7	C11	1.532862
C7	C9	1.524341
C7	C10	1.528557
C8	H32	1.097390
C8	H31	1.099151
C9	C13	1.396541
C9	C12	1.391769
C10	H35	1.089569
C10	H33	1.091040
C10	H34	1.091215
C11	H38	1.090223
C11	H37	1.091516
C11	H36	1.090580
C12	C15	1.388384
C12	H39	1.080924
C13	H40	1.082411
C13	C16	1.385552
C14	H42	1.097475
C14	H41	1.092630
C14	C18	1.508076
C15	C17	1.380738
C15	H43	1.082290
C16	C17	1.385010
C16	H44	1.081058
C18	C20	1.393659
C18	C19	1.388176
C19	H45	1.083929
C19	C21	1.390459
C20	C22	1.385212
C20	H46	1.082929
C21	C23	1.386082
C22	H47	1.082305
C22	C23	1.388421
C23	H48	1.082469
C25	C27	1.387129
C25	C26	1.389581
C26	C28	1.387289
C26	H49	1.082769
C27	C29	1.388286
C27	H50	1.082594
C28	H51	1.082096
C28	C30	1.389200
C29	H52	1.082155
C29	C30	1.387747
C30	H53	1.081714

Solvation input


CPCM Dielectric	-0.02637107Eh
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	-3928.10048088	Eh
Nuclear Repulsion	3439.26399841	Eh
Electronic Energy	-7367.36447929	Eh
One Electron Energy	-12275.65874151	Eh
Two Electron Energy	4908.29426222	Eh
Potential Energy	-7846.86856288	Eh
Kinetic Energy	3918.76808200	Eh
Virial Ratio	2.00238146
Dispersion correction	-0.029978229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.28635	45.97299	-1.31336
y	77.00303	-75.29590	1.70713
z	-3.99820	3.52371	-0.47449
μ [Debye]			5.60602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.10048088	Eh
Final Single Point Energy	-3928.13045911
CPCM Dielectric	-0.02637107	Eh
Nuclear Repulsion	3439.26399841	Eh
Dispersion correction	-0.029978229	Eh

Report data

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