Novaluron_CONF35_octanol

Title:	Novaluron_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343481
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_CONF35_octanol
Cl	1.886023	-2.027480	1.578815
F	3.663679	0.620951	1.001952
F	3.972702	1.334991	-1.002012
F	5.798050	-0.738130	-1.433659
F	-6.879065	-0.572217	-2.030269
F	-6.363967	0.720823	2.432587
F	8.323832	0.052377	-0.244799
F	7.505340	-0.226498	1.716698
F	7.965935	1.755950	1.017595
O	3.227535	-0.748472	-0.706616
O	6.257986	0.775554	0.166790
O	-2.793947	1.439525	-2.114975
O	-4.498646	-0.845572	0.874200
N	-2.286508	-0.068044	-0.475368
N	-4.471191	0.651905	-0.840671
C	1.865324	-0.532213	-0.666470
C	-0.902102	-0.181109	-0.602827
C	4.031182	0.229025	-0.231695
C	1.112740	-1.091032	0.357756
C	1.226165	0.181477	-1.661453
C	-0.257183	-0.919968	0.390945
C	-0.147282	0.361991	-1.642179
C	5.462963	-0.306934	-0.187460
C	-6.563603	0.072110	0.196897
C	-3.116892	0.708453	-1.202531
C	-5.083597	-0.096386	0.117124
C	-7.416061	-0.199942	-0.864758
C	-7.157748	0.434026	1.400018
C	-8.788673	-0.123324	-0.755539
C	-8.523423	0.533439	1.554486
C	-9.332406	0.246402	0.464800
C	7.497791	0.575551	0.656474
H	1.798692	0.590310	-2.483179
H	-0.828810	-1.358665	1.199264
H	-0.604519	0.919919	-2.441347
H	5.537497	-1.147328	0.507898
H	-2.712976	-0.598604	0.279290
H	-5.046016	1.283707	-1.384760
H	-9.416861	-0.353694	-1.605239
H	-8.944329	0.829292	2.505815
H	-10.406655	0.313053	0.569146

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	1.722175
F2	C18	1.345567
F3	C18	1.349062
F4	C23	1.360597
F5	C27	1.336177
F6	C28	1.333619
F7	C32	1.329792
F8	C32	1.329441
F9	C32	1.320193
O10	C16	1.379855
O10	C18	1.351628
O11	C32	1.347927
O11	C23	1.389005
O12	C25	1.212977
O13	C26	1.215159
N14	H37	1.016306
N14	C17	1.394851
N14	C25	1.349537
N15	C25	1.402949
N15	H38	1.012734
N15	C26	1.361011
C16	C20	1.381256
C16	C19	1.388416
C17	C21	1.396215
C17	C22	1.394619
C18	C23	1.529446
C19	C21	1.380961
C20	H33	1.081742
C20	C22	1.385393
C21	H34	1.082863
C22	H35	1.076577
C23	H36	1.093316
C24	C26	1.491701
C24	C27	1.388455
C24	C28	1.389781
C27	C29	1.379080
C28	C30	1.377974
C29	C31	1.386207
C29	H39	1.081518
C30	C31	1.387177
C30	H40	1.081535
C31	H41	1.081361

Solvation input


CPCM Dielectric	-0.03402758Eh
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	-2322.91842873	Eh
Nuclear Repulsion	3365.15353801	Eh
Electronic Energy	-5688.07196673	Eh
One Electron Energy	-9897.92660859	Eh
Two Electron Energy	4209.85464185	Eh
Potential Energy	-4638.59311642	Eh
Kinetic Energy	2315.67468769	Eh
Virial Ratio	2.00312813
Dispersion correction	-0.018801427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.49189	49.68198	-3.80991
y	0.45118	-0.68872	-0.23753
z	-6.17953	6.50675	0.32722
μ [Debye]			9.73841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91842873	Eh
Final Single Point Energy	-2322.93723015
CPCM Dielectric	-0.03402758	Eh
Nuclear Repulsion	3365.15353801	Eh
Dispersion correction	-0.018801427	Eh

Report data

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