Halfenprox_CONF84_gas

Title:	Halfenprox_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412107
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_CONF84_gas
Br	1.833816	-3.759622	0.465601
F	3.550513	-1.686424	0.525131
F	2.573052	-1.945776	-1.365913
O	-4.238764	1.128298	-0.951797
O	1.528930	-1.007640	0.360664
O	0.873252	1.959647	-0.648425
C	-4.130371	-1.186711	-0.288598
C	-4.665890	0.214949	0.023469
C	-2.612038	-1.166576	-0.160889
C	-4.599136	-1.612260	-1.680077
C	-4.732662	-2.162864	0.730347
C	-2.019523	-0.964323	1.085387
C	-1.763425	-1.310779	-1.251553
C	-3.941088	2.414986	-0.473164
C	-0.647156	-0.934982	1.242442
C	-0.381484	-1.272980	-1.119869
C	0.166393	-1.100442	0.136192
C	-2.608735	2.466140	0.229145
C	-1.450549	2.220649	-0.500822
C	-2.512573	2.726202	1.588933
C	-0.214752	2.243142	0.120368
C	-1.270339	2.733357	2.210948
C	-0.117297	2.488030	1.487549
C	2.379648	-1.953429	-0.036563
C	2.037660	2.651072	-0.490049
C	3.215081	1.960784	-0.743443
C	2.073387	3.999401	-0.153079
C	4.429274	2.621377	-0.654754
C	3.297541	4.644146	-0.058152
C	4.479633	3.962609	-0.304302
H	-5.765560	0.184780	0.052864
H	-4.329547	0.509223	1.026475
H	-4.244865	-2.614833	-1.925370
H	-5.689747	-1.635077	-1.712098
H	-4.268638	-0.930818	-2.462199
H	-5.818615	-2.204525	0.626797
H	-4.516306	-1.884315	1.762118
H	-4.344789	-3.169627	0.575130
H	-2.632807	-0.821057	1.965622
H	-2.170176	-1.449508	-2.242877
H	-3.926646	3.067374	-1.349347
H	-4.730489	2.793467	0.190828
H	-0.206526	-0.776262	2.217111
H	0.239333	-1.362374	-1.999197
H	-1.505399	2.004823	-1.560612
H	-3.407882	2.927260	2.165074
H	-1.199279	2.926444	3.273392
H	0.847049	2.487012	1.978849
H	3.172837	0.916006	-1.016500
H	1.158047	4.547105	0.029741
H	5.343000	2.077035	-0.853391
H	3.321598	5.693597	0.204721
H	5.430025	4.473117	-0.228854

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	1.952546
F2	C24	1.325789
F3	C24	1.343367
O4	C14	1.404730
O4	C8	1.402778
O5	C24	1.332677
O5	C17	1.384018
O6	C25	1.363451
O6	C21	1.362044
C7	C9	1.523827
C7	C11	1.534235
C7	C10	1.528740
C7	C8	1.532585
C8	H31	1.100476
C8	H32	1.098064
C9	C12	1.394699
C9	C13	1.389419
C10	H33	1.091251
C10	H35	1.088718
C10	H34	1.091320
C11	H38	1.090004
C11	H37	1.090390
C11	H36	1.091674
C12	H39	1.082338
C12	C15	1.381636
C13	H40	1.080470
C13	C16	1.388715
C14	H41	1.092481
C14	H42	1.098766
C14	C18	1.506990
C15	H43	1.081354
C15	C17	1.383123
C16	H44	1.080103
C16	C17	1.381169
C18	C20	1.387769
C18	C19	1.390868
C19	H45	1.082933
C19	C21	1.383321
C20	C22	1.389280
C20	H46	1.083486
C21	C23	1.392355
C22	C23	1.383111
C22	H47	1.082183
C23	H48	1.082285
C25	C27	1.390258
C25	C26	1.388174
C26	H49	1.080697
C26	C28	1.385104
C27	H50	1.082243
C27	C29	1.386817
C28	H51	1.081970
C28	C30	1.387176
C29	C30	1.386515
C29	H52	1.082141
C30	H53	1.081460

Total SCF energy

	Value	Units
Total Energy	-3928.08970547	Eh
Nuclear Repulsion	3630.44754867	Eh
Electronic Energy	-7558.53725414	Eh
One Electron Energy	-12657.43220219	Eh
Two Electron Energy	5098.89494805	Eh
Potential Energy	-7846.94530060	Eh
Kinetic Energy	3918.85559513	Eh
Virial Ratio	2.00235633
Dispersion correction	-0.034531878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.69370	58.56247	-1.13123
y	55.70702	-55.15979	0.54723
z	-3.18298	3.75315	0.57017
μ [Debye]			3.50753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.08970547	Eh
Final Single Point Energy	-3928.12423735
Nuclear Repulsion	3630.44754867	Eh
Dispersion correction	-0.034531878	Eh

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