Novaluron_CONF32_octanol

Title:	Novaluron_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343484
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H9ClF8N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Novaluron_CONF32_octanol
Cl	2.465771	-1.650201	-1.192325
F	3.863092	2.405108	0.823782
F	3.786704	1.316683	-1.031714
F	5.819265	0.705122	1.764919
F	-6.560386	-2.015342	0.814418
F	-6.562431	2.463994	-0.489032
F	7.563709	0.086018	-1.359902
F	6.796987	-1.919431	-1.252163
F	7.747594	-1.032029	0.461098
O	3.322037	0.242578	0.873361
O	5.721473	-0.390637	-0.199858
O	-2.546613	-1.496113	-1.441624
O	-4.529473	1.058914	1.137538
N	-2.190584	0.048992	0.203317
N	-4.336270	-0.505724	-0.508173
C	1.961231	0.238683	0.656988
C	-0.799891	0.065351	0.300085
C	4.076157	1.189785	0.275301
C	1.420882	-0.636932	-0.271583
C	1.114012	1.032724	1.410433
C	0.051433	-0.737354	-0.456703
C	-0.252600	0.948423	1.234031
C	5.554661	0.832107	0.435681
C	-6.517262	0.228132	0.172018
C	-2.951849	-0.696269	-0.624131
C	-5.035664	0.306756	0.329294
C	-7.238673	-0.923125	0.449648
C	-7.241477	1.353334	-0.195582
C	-8.614703	-0.972840	0.375011
C	-8.616028	1.350712	-0.293753
C	-9.294124	0.176580	0.000260
C	6.949904	-0.795758	-0.576427
H	1.517072	1.703111	2.157559
H	-0.328733	-1.436088	-1.182931
H	-0.902155	1.573794	1.834462
H	6.187541	1.623101	0.024076
H	-2.688371	0.679604	0.825519
H	-4.863825	-1.058740	-1.172888
H	-9.142570	-1.887606	0.608345
H	-9.144473	2.244732	-0.595701
H	-10.373248	0.156837	-0.066360

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.722287
F2	C18	1.350273
F3	C18	1.344684
F4	C23	1.361255
F5	C27	1.336439
F6	C28	1.334459
F7	C32	1.329706
F8	C32	1.320092
F9	C32	1.329884
O10	C18	1.350398
O10	C16	1.377906
O11	C32	1.347208
O11	C23	1.388106
O12	C25	1.213368
O13	C26	1.214590
N14	C17	1.394152
N14	C25	1.348929
N14	H37	1.016169
N15	C25	1.402275
N15	H38	1.012910
N15	C26	1.360377
C16	C19	1.385974
C16	C20	1.384182
C17	C21	1.393491
C17	C22	1.396996
C18	C23	1.529585
C19	C21	1.385548
C20	H33	1.081699
C20	C22	1.380526
C21	H34	1.077108
C22	H35	1.083295
C23	H36	1.093447
C24	C26	1.491995
C24	C28	1.387695
C24	C27	1.386688
C27	C29	1.378949
C28	C30	1.378055
C29	C31	1.386801
C29	H39	1.081612
C30	C31	1.387387
C30	H40	1.081526
C31	H41	1.081359

Solvation input


CPCM Dielectric	-0.03531674Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2322.91826345	Eh
Nuclear Repulsion	3403.92894177	Eh
Electronic Energy	-5726.84720522	Eh
One Electron Energy	-9976.05191814	Eh
Two Electron Energy	4249.20471292	Eh
Potential Energy	-4638.60579564	Eh
Kinetic Energy	2315.68753220	Eh
Virial Ratio	2.00312250
Dispersion correction	-0.019250895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.02225	48.51675	-3.50550
y	3.71907	-2.65232	1.06675
z	4.13247	-3.93711	0.19536
μ [Debye]			9.32693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91826345	Eh
Final Single Point Energy	-2322.93751434
CPCM Dielectric	-0.03531674	Eh
Nuclear Repulsion	3403.92894177	Eh
Dispersion correction	-0.019250895	Eh

Report data

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