NOVALURON_1

Title:	NOVALURON_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285574
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H10ClF8N2O4
Calculation type:	Geometry optimization
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
NOVALURON_1
Cl	-1.935899	2.174443	1.475613
F	-4.210894	-1.698764	-0.644159
F	-4.308472	-0.109501	-2.113565
F	-5.895938	1.371164	-0.394122
F	6.210342	0.704172	-1.923308
F	7.277419	-2.246353	1.612862
F	-7.481389	-1.982091	0.661612
F	-8.630581	-1.606240	-1.127245
F	-8.409589	-0.066536	0.372496
O	-3.420503	0.321638	-0.106304
O	-6.703869	-0.648640	-0.943770
O	2.498596	-0.901818	0.829028
O	4.858213	-1.403214	1.345518
N	2.053531	0.218115	-1.059572
N	4.246517	-0.298708	-0.524567
C	-2.096052	0.238808	-0.405270
C	0.630349	0.220430	-0.828629
C	-4.374394	-0.370737	-0.800508
C	-1.267174	1.101172	0.319738
C	-1.544207	-0.625770	-1.340823
C	0.097374	1.093243	0.102923
C	-0.176519	-0.636852	-1.550936
C	-5.741058	0.038657	-0.225066
C	6.624847	-0.776461	-0.112148
C	2.918032	-0.334278	-0.236315
C	5.220074	-0.864175	0.317562
C	7.093643	-0.014364	-1.194044
C	7.616085	-1.488783	0.589850
C	8.409169	0.060331	-1.564304
C	8.950397	-1.440916	0.241396
C	9.340396	-0.664625	-0.832585
C	-7.805854	-1.070055	-0.257840
H	-2.171969	-1.297536	-1.904600
H	0.728858	1.767481	0.665102
H	0.250693	-1.319104	-2.273766
H	-5.769065	-0.193515	0.841706
H	2.399459	0.651756	-1.901168
H	4.559874	0.174428	-1.358673
H	8.690990	0.675643	-2.406462
H	9.658917	-2.015586	0.820597
H	10.385145	-0.620373	-1.109451
H	3.307666	-1.253972	1.319841

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.713228
F2	C18	1.347157
F3	C18	1.340414
F4	C23	1.352088
F5	C27	1.352161
F6	C28	1.317255
F7	C32	1.335095
F8	C32	1.312834
F9	C32	1.329989
O10	C18	1.367922
O10	C16	1.360298
O11	C23	1.384167
O11	C32	1.364720
O12	C25	1.277883
O12	H42	1.009705
O13	C26	1.215812
N14	C17	1.441800
N14	C25	1.315390
N14	H37	1.007966
N15	C26	1.405968
N15	C25	1.359863
N15	H38	1.008852
C16	C19	1.398695
C16	C20	1.388268
C17	C21	1.383349
C17	C22	1.381194
C18	C23	1.538346
C19	C21	1.381688
C20	C22	1.383778
C20	H33	1.078517
C21	H34	1.081395
C22	H35	1.081879
C23	H36	1.092104
C24	C26	1.471642
C24	C28	1.408104
C24	C27	1.403945
C27	C29	1.368678
C28	C30	1.379891
C29	C31	1.388581
C29	H39	1.080399
C30	C31	1.381362
C30	H40	1.080611
C31	H41	1.081718

Total SCF energy

	Value	Units
Total Energy	-2323.24531416	Eh
Nuclear Repulsion	3362.52872031	Eh
Electronic Energy	-5685.77403448	Eh
One Electron Energy	-9865.56285765	Eh
Two Electron Energy	4179.78882317	Eh
Potential Energy	-4639.15433825	Eh
Kinetic Energy	2315.90902408	Eh
Virial Ratio	2.00316778
Dispersion correction	-0.018559297	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	56.32840	-47.72747	8.60093
y	-0.75419	0.88183	0.12764
z	-5.36377	4.05982	-1.30396
μ [Debye]			22.11402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2323.24531416	Eh
Nuclear Repulsion	3362.52872031	Eh
Zero point vibrational energy	0.27242308	Eh
Dispersion correction	-0.018559297	Eh

Report data

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