Novaluron_CONF49_octanol

Title:	Novaluron_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343470
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_CONF49_octanol
Cl	1.938320	-1.449839	2.048129
F	4.122355	1.158774	-1.352520
F	3.530226	-0.847493	-0.846136
F	5.337134	-0.878389	1.235695
F	-6.920701	2.087065	0.349696
F	-6.249815	-2.489496	-0.316982
F	8.097467	-0.987486	0.232922
F	7.921758	0.896301	-0.771164
F	7.975937	-0.925286	-1.913750
O	3.259633	0.768170	0.666643
O	6.186567	-0.497495	-0.808543
O	-2.771341	1.991128	-1.577219
O	-4.477296	-0.669979	1.080936
N	-2.272144	0.590171	0.155585
N	-4.449231	0.821691	-0.639026
C	1.892550	0.746531	0.486198
C	-0.882735	0.702590	0.220117
C	4.037117	0.284174	-0.328178
C	1.146098	-0.246300	1.106203
C	1.245102	1.719145	-0.250602
C	-0.228409	-0.267939	0.980174
C	-0.134020	1.708622	-0.389103
C	5.438509	0.036367	0.234514
C	-6.529031	-0.193712	0.017724
C	-3.097742	1.189165	-0.727770
C	-5.058578	-0.042718	0.217735
C	-7.417449	0.868116	0.118351
C	-7.078453	-1.451084	-0.201756
C	-8.782754	0.709432	0.009935
C	-8.434653	-1.657005	-0.331833
C	-9.280965	-0.563978	-0.218981
C	7.529371	-0.373686	-0.801399
H	1.813695	2.515808	-0.711374
H	-0.796540	-1.052248	1.464199
H	-0.600527	2.491400	-0.963184
H	5.857323	0.961436	0.639885
H	-2.697675	-0.093284	0.775783
H	-5.017495	1.258748	-1.353966
H	-9.440676	1.562367	0.106209
H	-8.819553	-2.650809	-0.516373
H	-10.348720	-0.708242	-0.310274

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	1.721437
F2	C18	1.349617
F3	C18	1.343834
F4	C23	1.359933
F5	C27	1.336456
F6	C28	1.333498
F7	C32	1.330152
F8	C32	1.329567
F9	C32	1.319473
O10	C18	1.352184
O10	C16	1.379110
O11	C23	1.390168
O11	C32	1.348519
O12	C25	1.212949
O13	C26	1.215097
N14	C17	1.395443
N14	C25	1.349341
N14	H37	1.016284
N15	C25	1.403366
N15	H38	1.012463
N15	C26	1.361083
C16	C20	1.381319
C16	C19	1.388276
C17	C22	1.394211
C17	C21	1.395620
C18	C23	1.530337
C19	C21	1.380442
C20	C22	1.386099
C20	H33	1.081795
C21	H34	1.082679
C22	H35	1.077005
C23	H36	1.093382
C24	C28	1.389612
C24	C26	1.491655
C24	C27	1.388125
C27	C29	1.378765
C28	C30	1.377898
C29	H39	1.081493
C29	C31	1.386431
C30	H40	1.081596
C30	C31	1.386971
C31	H41	1.081317

Solvation input


CPCM Dielectric	-0.03490735Eh
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	-2322.91816253	Eh
Nuclear Repulsion	3373.51786662	Eh
Electronic Energy	-5696.43602915	Eh
One Electron Energy	-9914.92458492	Eh
Two Electron Energy	4218.48855577	Eh
Potential Energy	-4638.59572216	Eh
Kinetic Energy	2315.67755963	Eh
Virial Ratio	2.00312678
Dispersion correction	-0.018950407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.86143	49.33947	-3.52196
y	7.83691	-7.11266	0.72425
z	-0.44653	0.38233	-0.06420
μ [Debye]			9.14090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91816253	Eh
Final Single Point Energy	-2322.93711293
CPCM Dielectric	-0.03490735	Eh
Nuclear Repulsion	3373.51786662	Eh
Dispersion correction	-0.018950407	Eh

Report data

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