Halfenprox_CONF18_gas

Title:	Halfenprox_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412133
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_CONF18_gas
Br	1.827740	-1.120434	2.261509
F	3.815660	-2.070616	0.716025
F	2.380593	-3.559588	1.291729
O	-3.825350	0.140963	0.875489
O	1.952462	-2.107046	-0.334819
O	0.445338	3.789926	-0.831022
C	-3.627208	-1.291436	-1.134310
C	-3.961613	0.082675	-0.520137
C	-2.146592	-1.589973	-0.946104
C	-3.959313	-1.219376	-2.630365
C	-4.523409	-2.352543	-0.496661
C	-1.685872	-2.616464	-0.129347
C	-1.185270	-0.785351	-1.560502
C	-2.591637	0.591495	1.387793
C	-0.332316	-2.828261	0.096198
C	0.167245	-0.964285	-1.336724
C	0.585862	-1.980689	-0.495498
C	-2.231994	1.984013	0.934203
C	-1.025112	2.209927	0.282953
C	-3.110668	3.040227	1.144957
C	-0.694212	3.488637	-0.150217
C	-2.770631	4.312620	0.714037
C	-1.567919	4.546077	0.068142
C	2.517020	-2.298619	0.856805
C	1.416069	2.849688	-1.033034
C	1.702523	2.482004	-2.339313
C	2.146160	2.322388	0.024133
C	2.734454	1.587862	-2.588777
C	3.165241	1.419652	-0.235919
C	3.463072	1.047699	-1.539357
H	-3.376531	0.866777	-1.017726
H	-5.013409	0.298175	-0.736710
H	-3.724075	-2.162023	-3.125105
H	-5.022705	-1.021822	-2.777925
H	-3.409503	-0.431135	-3.145699
H	-4.333381	-3.342334	-0.915271
H	-5.570882	-2.115333	-0.688996
H	-4.401219	-2.405742	0.584444
H	-2.385115	-3.275406	0.364782
H	-1.486626	0.030537	-2.205051
H	-2.715936	0.580454	2.473368
H	-1.768298	-0.093597	1.159149
H	-0.023722	-3.645732	0.731665
H	0.896624	-0.308615	-1.795368
H	-0.357514	1.374957	0.113423
H	-4.056834	2.866405	1.641230
H	-3.449826	5.138458	0.880918
H	-1.303621	5.537483	-0.275502
H	1.129598	2.910458	-3.151453
H	1.922426	2.617753	1.041184
H	2.963306	1.309471	-3.609111
H	3.733761	1.009607	0.587461
H	4.260770	0.344130	-1.733885

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	1.958678
F2	C24	1.325998
F3	C24	1.340826
O4	C8	1.403473
O4	C14	1.409781
O5	C17	1.381803
O5	C24	1.332439
O6	C25	1.366446
O6	C21	1.361192
C7	C9	1.522094
C7	C10	1.534167
C7	C11	1.528306
C7	C8	1.541822
C8	H31	1.097603
C8	H32	1.095271
C9	C12	1.390338
C9	C13	1.396081
C10	H34	1.091606
C10	H33	1.090270
C10	H35	1.090497
C11	H36	1.091344
C11	H37	1.091083
C11	H38	1.089288
C12	H39	1.080421
C12	C15	1.388468
C13	C16	1.382531
C13	H40	1.082558
C14	H41	1.092724
C14	C18	1.508043
C14	H42	1.095224
C15	H43	1.080420
C15	C17	1.382582
C16	H44	1.082705
C16	C17	1.384189
C18	C20	1.389990
C18	C19	1.389866
C19	H45	1.082406
C19	C21	1.390047
C20	H46	1.082465
C20	C22	1.385749
C21	C23	1.388965
C22	H47	1.082203
C22	C23	1.384990
C23	H48	1.082049
C25	C26	1.386943
C25	C27	1.388769
C26	C28	1.388022
C26	H49	1.082306
C27	C29	1.386032
C27	H50	1.082446
C28	C30	1.387063
C28	H51	1.082107
C29	C30	1.387805
C29	H52	1.081345
C30	H53	1.081283

Total SCF energy

	Value	Units
Total Energy	-3928.09017870	Eh
Nuclear Repulsion	3698.91505504	Eh
Electronic Energy	-7627.00523374	Eh
One Electron Energy	-12793.44982008	Eh
Two Electron Energy	5166.44458634	Eh
Potential Energy	-7846.92054512	Eh
Kinetic Energy	3918.83036641	Eh
Virial Ratio	2.00236290
Dispersion correction	-0.036049627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.74793	57.22073	-0.52720
y	21.19031	-21.24966	-0.05935
z	-38.79020	38.23657	-0.55363
μ [Debye]			1.94903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.0901787	Eh
Final Single Point Energy	-3928.12622833
Nuclear Repulsion	3698.91505504	Eh
Dispersion correction	-0.036049627	Eh

Report data

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