Novaluron_CONF78_octanol

Title:	Novaluron_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343465
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_CONF78_octanol
Cl	2.850223	-1.899683	-1.813961
F	4.768254	2.303077	-0.282510
F	6.095253	1.040863	-1.433902
F	6.049196	0.404377	1.161078
F	-6.229664	1.137725	-1.312083
F	-5.071049	-2.129721	1.823355
F	3.459740	-1.986168	1.397459
F	2.114290	-0.503048	2.186423
F	4.056642	-0.777156	3.062820
O	3.986162	0.792735	-1.736057
O	3.813832	0.194885	1.078267
O	-2.125408	2.557238	-0.073416
O	-3.496667	-1.322711	-0.451451
N	-1.460611	0.450281	-0.657848
N	-3.642622	0.900159	0.020396
C	2.642488	0.762550	-1.430376
C	-0.102251	0.631622	-0.918568
C	4.923076	1.063531	-0.789624
C	1.977327	-0.456733	-1.458648
C	1.918002	1.913342	-1.184734
C	0.622970	-0.526640	-1.203406
C	0.557623	1.859866	-0.924934
C	4.997622	0.056282	0.369168
C	-5.592563	-0.486865	0.245107
C	-2.348907	1.376748	-0.241374
C	-4.148168	-0.357658	-0.103273
C	-6.590162	0.245974	-0.384458
C	-6.004678	-1.422117	1.186956
C	-7.929708	0.074102	-0.106544
C	-7.330432	-1.621474	1.506195
C	-8.288850	-0.866161	0.846864
C	3.380306	-0.767313	1.919310
H	2.406200	2.877871	-1.206530
H	0.125288	-1.488508	-1.219488
H	0.033693	2.781846	-0.738530
H	5.164386	-0.955422	-0.009571
H	-1.808126	-0.502266	-0.729148
H	-4.258228	1.624588	0.368066
H	-8.674255	0.660463	-0.627760
H	-7.605625	-2.351512	2.255321
H	-9.334266	-1.013205	1.081225

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	1.723456
F2	C18	1.348187
F3	C18	1.337762
F4	C23	1.361653
F5	C27	1.336288
F6	C28	1.333180
F7	C32	1.328249
F8	C32	1.320599
F9	C32	1.328587
O10	C16	1.378337
O10	C18	1.358997
O11	C23	1.386864
O11	C32	1.349490
O12	C25	1.213144
O13	C26	1.215322
N14	C17	1.394992
N14	C25	1.349393
N14	H37	1.016463
N15	C25	1.403339
N15	H38	1.012246
N15	C26	1.361240
C16	C20	1.381862
C16	C19	1.389205
C17	C22	1.394295
C17	C21	1.395940
C18	C23	1.537175
C19	C21	1.379970
C20	C22	1.385997
C20	H33	1.081262
C21	H34	1.083114
C22	H35	1.076706
C23	H36	1.093068
C24	C26	1.491422
C24	C28	1.389825
C24	C27	1.388744
C27	C29	1.378825
C28	C30	1.378144
C29	H39	1.081589
C29	C31	1.386385
C30	H40	1.081608
C30	C31	1.387004
C31	H41	1.081407

Solvation input


CPCM Dielectric	-0.03295183Eh
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	-2322.91319213	Eh
Nuclear Repulsion	3562.05751152	Eh
Electronic Energy	-5884.97070365	Eh
One Electron Energy	-10291.55331817	Eh
Two Electron Energy	4406.58261452	Eh
Potential Energy	-4638.57650151	Eh
Kinetic Energy	2315.66330939	Eh
Virial Ratio	2.00313080
Dispersion correction	-0.021582032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.41367	36.84250	-3.57117
y	4.59395	-5.31428	-0.72033
z	-4.47901	4.84213	0.36312
μ [Debye]			9.30589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91319213	Eh
Final Single Point Energy	-2322.93477416
CPCM Dielectric	-0.03295183	Eh
Nuclear Repulsion	3562.05751152	Eh
Dispersion correction	-0.021582032	Eh

Report data

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