Halfenprox_CONF7_water

Title:	Halfenprox_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411918
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_CONF7_water
Br	3.802027	-1.793904	-1.771384
F	1.937552	-3.145591	-0.390527
F	2.749913	-1.463553	0.662253
O	-4.567156	0.482174	-0.387951
O	1.329062	-1.101261	-1.014498
O	0.198971	2.126619	-0.481147
C	-4.117518	-1.666198	0.608469
C	-4.611792	-0.232848	0.828585
C	-2.654352	-1.600521	0.185282
C	-4.996933	-2.369413	-0.426132
C	-4.270083	-2.413848	1.937414
C	-2.246998	-1.805008	-1.130184
C	-1.672074	-1.249758	1.112835
C	-4.645308	1.878392	-0.229028
C	-0.917509	-1.668516	-1.508017
C	-0.340552	-1.103662	0.756529
C	0.022345	-1.310308	-0.563047
C	-3.343316	2.503848	0.207333
C	-2.132253	2.016119	-0.273875
C	-3.341891	3.599872	1.062178
C	-0.942799	2.630543	0.085790
C	-2.145868	4.216120	1.405410
C	-0.937113	3.743712	0.918148
C	2.315479	-1.871924	-0.538464
C	1.367319	2.035077	0.227096
C	1.410547	1.813128	1.598480
C	2.539917	2.101353	-0.514208
C	2.642536	1.669816	2.222210
C	3.762046	1.945675	0.121577
C	3.821610	1.736022	1.492811
H	-5.640488	-0.255070	1.215124
H	-3.990942	0.251432	1.593535
H	-5.012013	-1.873443	-1.395775
H	-4.668764	-3.398073	-0.585308
H	-6.026705	-2.406189	-0.066401
H	-3.880766	-3.429554	1.858574
H	-5.324314	-2.483103	2.210615
H	-3.755469	-1.921398	2.762459
H	-2.962025	-2.078151	-1.893309
H	-1.937478	-1.064598	2.145394
H	-4.928407	2.284482	-1.203833
H	-5.441926	2.157711	0.471886
H	-0.622843	-1.825806	-2.537450
H	0.381391	-0.809263	1.505274
H	-2.101998	1.160945	-0.938631
H	-4.277150	3.976485	1.458020
H	-2.151198	5.075330	2.063284
H	-0.012357	4.238001	1.186273
H	0.502357	1.742171	2.182532
H	2.492237	2.264736	-1.583316
H	2.673621	1.496075	3.289909
H	4.671983	1.994137	-0.461668
H	4.776648	1.619696	1.987286

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	1.932874
F2	C24	1.336765
F3	C24	1.340605
O4	C8	1.411810
O4	C14	1.407405
O5	C24	1.339234
O5	C17	1.398220
O6	C25	1.369316
O6	C21	1.370765
C7	C8	1.532074
C7	C9	1.524551
C7	C11	1.532433
C7	C10	1.529144
C8	H32	1.097784
C8	H31	1.099146
C9	C12	1.392194
C9	C13	1.395801
C10	H34	1.091409
C10	H33	1.089230
C10	H35	1.091416
C11	H37	1.091255
C11	H38	1.089970
C11	H36	1.090615
C12	H39	1.080847
C12	C15	1.388859
C13	H40	1.082082
C13	C16	1.386091
C14	H42	1.097224
C14	C18	1.508903
C14	H41	1.093297
C15	C17	1.380075
C15	H43	1.082266
C16	H44	1.080968
C16	C17	1.384080
C18	C19	1.391443
C18	C20	1.389975
C19	H45	1.083577
C19	C21	1.386245
C20	C22	1.388539
C20	H46	1.083161
C21	C23	1.389963
C22	H47	1.082159
C22	C23	1.386248
C23	H48	1.082306
C25	C26	1.389901
C25	C27	1.388852
C26	C28	1.388299
C26	H49	1.082109
C27	C29	1.386383
C27	H50	1.082571
C28	C30	1.388028
C28	H51	1.082189
C29	H52	1.081900
C29	C30	1.388447
C30	H53	1.081728

Solvation input


CPCM Dielectric	-0.02761880Eh
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	-3928.09862344	Eh
Nuclear Repulsion	3634.07514290	Eh
Electronic Energy	-7562.17376634	Eh
One Electron Energy	-12666.65269368	Eh
Two Electron Energy	5104.47892734	Eh
Potential Energy	-7846.88267020	Eh
Kinetic Energy	3918.78404677	Eh
Virial Ratio	2.00237690
Dispersion correction	-0.034786405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.81073	82.25543	-1.55530
y	27.79251	-27.29578	0.49673
z	31.27848	-29.91265	1.36583
μ [Debye]			5.41062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09862344	Eh
Final Single Point Energy	-3928.13340984
CPCM Dielectric	-0.0276188	Eh
Nuclear Repulsion	3634.0751429	Eh
Dispersion correction	-0.034786405	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License