Halfenprox_CONF335_water

Title:	Halfenprox_CONF335_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411948
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_CONF335_water
Br	2.415028	-4.057802	-0.777100
F	4.064436	-2.182495	0.221830
F	2.874118	-1.509894	-1.438910
O	-3.586719	0.961804	0.383962
O	2.018943	-1.687696	0.612096
O	0.310270	4.100684	-0.293453
C	-3.609579	-1.353879	-0.282483
C	-4.146030	-0.292703	0.685747
C	-2.101202	-1.466048	-0.087212
C	-3.968708	-0.987870	-1.725462
C	-4.327138	-2.663056	0.056167
C	-1.554694	-2.382453	0.811100
C	-1.216657	-0.611653	-0.747276
C	-3.787851	1.935147	1.377900
C	-0.187244	-2.463825	1.027265
C	0.153395	-0.665715	-0.536221
C	0.654228	-1.609870	0.341500
C	-2.978352	3.157420	1.046582
C	-1.692318	3.029525	0.528466
C	-3.498866	4.425251	1.282759
C	-0.939299	4.165778	0.270156
C	-2.737402	5.553641	1.014050
C	-1.451393	5.433034	0.511116
C	2.844505	-2.209818	-0.299015
C	1.226379	3.166440	0.114009
C	1.282582	2.673257	1.412206
C	2.165402	2.771923	-0.831049
C	2.283633	1.773754	1.752238
C	3.167427	1.882280	-0.472009
C	3.231579	1.376687	0.819258
H	-5.242428	-0.254791	0.612982
H	-3.900621	-0.586863	1.716191
H	-3.607323	-1.749120	-2.418617
H	-5.053503	-0.933225	-1.832053
H	-3.565662	-0.029916	-2.049289
H	-5.387884	-2.576379	-0.182519
H	-4.257201	-2.924881	1.112657
H	-3.925158	-3.495005	-0.523591
H	-2.191879	-3.059430	1.362336
H	-1.582292	0.125992	-1.447192
H	-4.848545	2.202307	1.467883
H	-3.477955	1.547364	2.358741
H	0.212958	-3.185462	1.727338
H	0.802441	0.035961	-1.043294
H	-1.277526	2.048670	0.331458
H	-4.503991	4.530901	1.671499
H	-3.148211	6.537998	1.195541
H	-0.853931	6.310040	0.297679
H	0.564739	2.983349	2.160266
H	2.114586	3.166877	-1.837880
H	2.323493	1.390017	2.763291
H	3.900682	1.584447	-1.209961
H	4.011972	0.680993	1.096119

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	1.956543
F2	C24	1.326747
F3	C24	1.337958
O4	C14	1.405619
O4	C8	1.406304
O5	C17	1.393458
O5	C24	1.335772
O6	C21	1.372339
O6	C25	1.370435
C7	C9	1.525095
C7	C10	1.531380
C7	C11	1.530856
C7	C8	1.533409
C8	H31	1.099464
C8	H32	1.099350
C9	C12	1.394788
C9	C13	1.395742
C10	H34	1.091388
C10	H33	1.091130
C10	H35	1.088571
C11	H37	1.090695
C11	H38	1.090801
C11	H36	1.090718
C12	H39	1.080816
C12	C15	1.386819
C13	C16	1.387267
C13	H40	1.080598
C14	H42	1.099300
C14	H41	1.097517
C14	C18	1.503001
C15	C17	1.381155
C15	H43	1.082139
C16	H44	1.082004
C16	C17	1.382988
C18	C19	1.392367
C18	C20	1.390723
C19	C21	1.387383
C19	H45	1.083024
C20	H46	1.082847
C20	C22	1.387550
C21	C23	1.387890
C22	C23	1.386112
C22	H47	1.081971
C23	H48	1.082430
C25	C27	1.389440
C25	C26	1.389857
C26	H49	1.082150
C26	C28	1.388103
C27	C29	1.387238
C27	H50	1.082719
C28	H51	1.082160
C28	C30	1.388062
C29	H52	1.082100
C29	C30	1.388204
C30	H53	1.081506

Solvation input


CPCM Dielectric	-0.02601774Eh
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	-3928.10013012	Eh
Nuclear Repulsion	3542.09873807	Eh
Electronic Energy	-7470.19886819	Eh
One Electron Energy	-12481.88136998	Eh
Two Electron Energy	5011.68250179	Eh
Potential Energy	-7846.88139020	Eh
Kinetic Energy	3918.78126008	Eh
Virial Ratio	2.00237800
Dispersion correction	-0.031947706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.26480	67.11452	-2.15028
y	55.26915	-55.62333	-0.35419
z	14.56342	-13.46750	1.09592
μ [Debye]			6.20021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.10013012	Eh
Final Single Point Energy	-3928.13207782
CPCM Dielectric	-0.02601774	Eh
Nuclear Repulsion	3542.09873807	Eh
Dispersion correction	-0.031947706	Eh

Report data

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