Halfenprox_CONF81_gas

Title:	Halfenprox_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460254
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF81_gas
Br	1.911318	-3.523404	1.006440
F	3.534217	-1.420874	0.574207
F	2.523481	-2.117879	-1.190424
O	-4.307909	1.151347	-0.906657
O	1.483112	-0.869259	0.326255
O	0.783666	1.949202	-0.839004
C	-4.135176	-1.229786	-0.532279
C	-4.715324	0.109421	-0.059750
C	-2.623252	-1.196948	-0.349897
C	-4.552269	-1.477295	-1.981729
C	-4.744085	-2.340386	0.333466
C	-2.085714	-1.097994	0.933505
C	-1.730471	-1.218402	-1.414728
C	-3.998038	2.362680	-0.266116
C	-0.723509	-1.025261	1.148256
C	-0.356910	-1.141355	-1.222386
C	0.134160	-1.050336	0.064312
C	-2.617948	2.357974	0.339936
C	-1.516567	2.184643	-0.491277
C	-2.419786	2.518250	1.703959
C	-0.236770	2.173316	0.034546
C	-1.133479	2.496744	2.228238
C	-0.035980	2.317609	1.404875
C	2.365683	-1.844624	0.114146
C	1.988506	2.569721	-0.693103
C	3.114607	1.850240	-1.068952
C	2.108263	3.883541	-0.255738
C	4.362940	2.446617	-1.001868
C	3.365707	4.463881	-0.184991
C	4.497647	3.752190	-0.552968
H	-5.813405	0.042420	-0.055149
H	-4.404567	0.288646	0.977682
H	-4.176858	-2.436008	-2.343347
H	-5.640837	-1.506601	-2.053704
H	-4.206207	-0.696819	-2.657432
H	-5.826852	-2.381258	0.200590
H	-4.551853	-2.199669	1.397567
H	-4.337858	-3.312548	0.054133
H	-2.736285	-1.059679	1.797586
H	-2.095444	-1.277744	-2.430207
H	-4.060862	3.136558	-1.035115
H	-4.742960	2.618859	0.499585
H	-0.326600	-0.930633	2.149462
H	0.304569	-1.118440	-2.076331
H	-1.650147	2.049066	-1.557290
H	-3.269450	2.661895	2.360719
H	-0.982974	2.610386	3.293890
H	0.962108	2.284733	1.821728
H	3.006386	0.833886	-1.420324
H	1.231173	4.452912	0.023275
H	5.236624	1.880179	-1.295959
H	3.456097	5.486612	0.156564
H	5.474565	4.212321	-0.495105

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	1.954722
F2	C24	1.325403
F3	C24	1.342189
O4	C14	1.404863
O4	C8	1.403157
O5	C17	1.386028
O5	C24	1.332388
O6	C25	1.363074
O6	C21	1.361839
C7	C9	1.523239
C7	C10	1.528441
C7	C11	1.534183
C7	C8	1.534057
C8	H31	1.100133
C8	H32	1.097705
C9	C12	1.394941
C9	C13	1.389742
C10	H35	1.088796
C10	H34	1.091338
C10	H33	1.091252
C11	H38	1.090021
C11	H37	1.090443
C11	H36	1.091655
C12	H39	1.082288
C12	C15	1.380946
C13	H40	1.080705
C13	C16	1.389101
C14	H41	1.092792
C14	H42	1.098560
C14	C18	1.507305
C15	C17	1.382447
C15	H43	1.081159
C16	C17	1.380227
C16	H44	1.080417
C18	C20	1.387629
C18	C19	1.390683
C19	H45	1.082870
C19	C21	1.383654
C20	C22	1.389214
C20	H46	1.083465
C21	C23	1.392458
C22	C23	1.383662
C22	H47	1.082211
C23	H48	1.082140
C25	C27	1.389875
C25	C26	1.388171
C26	H49	1.080810
C26	C28	1.385100
C27	H50	1.082275
C27	C29	1.386710
C28	C30	1.387147
C28	H51	1.081973
C29	C30	1.386795
C29	H52	1.082039
C30	H53	1.081405

Total SCF energy

	Value	Units
Total Energy	-3928.08902987	Eh
Nuclear Repulsion	3652.03997899	Eh
Electronic Energy	-7580.12900886	Eh
One Electron Energy	-12700.67868134	Eh
Two Electron Energy	5120.54967248	Eh
Potential Energy	-7846.95041949	Eh
Kinetic Energy	3918.86138963	Eh
Virial Ratio	2.00235467
Dispersion correction	-0.035213016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.27987	59.19384	-1.08603
y	51.46036	-51.00007	0.46029
z	-11.79963	12.32413	0.52451
μ [Debye]			3.28122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.08902987	Eh
Final Single Point Energy	-3928.12424288
Nuclear Repulsion	3652.03997899	Eh
Dispersion correction	-0.035213016	Eh

Report data

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