Novaluron_CONF39_water

Title:	Novaluron_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343436
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_CONF39_water
Cl	2.234939	-0.741738	2.649422
F	3.675500	1.611435	0.997596
F	3.867523	1.539350	-1.142426
F	5.706073	-0.246276	1.259594
F	-6.596640	-2.036590	0.651198
F	-6.535892	2.177488	-1.357570
F	7.882199	-1.151389	-0.545457
F	7.790205	0.803507	-1.418160
F	7.190028	-0.917002	-2.565367
O	3.331508	-0.332335	-0.045117
O	5.882255	-0.270850	-0.987436
O	-2.771736	-0.176051	2.366815
O	-4.410016	0.177656	-1.408418
N	-2.219199	-0.044535	0.153962
N	-4.436085	-0.003285	0.861832
C	1.955123	-0.224864	0.022413
C	-0.826550	-0.112767	0.186681
C	4.051507	0.815027	-0.019649
C	1.309680	-0.412501	1.234120
C	1.202936	0.009990	-1.115239
C	-0.072427	-0.367330	1.329880
C	-0.173221	0.067166	-1.033967
C	5.538708	0.489620	0.127884
C	-6.514054	0.073915	-0.346464
C	-3.075722	-0.081365	1.193391
C	-5.023822	0.081068	-0.362039
C	-7.255055	-0.996541	0.132683
C	-7.224129	1.128201	-0.905636
C	-8.631944	-1.034554	0.070926
C	-8.599325	1.137404	-0.987358
C	-9.295144	0.043326	-0.494605
C	7.177333	-0.374092	-1.361948
H	1.688468	0.130498	-2.073893
H	-0.534133	-0.528758	2.289508
H	-0.748028	0.252140	-1.932708
H	6.119701	1.411100	0.215155
H	-2.635757	0.070670	-0.765746
H	-5.041743	-0.026178	1.673565
H	-9.171514	-1.891419	0.449611
H	-9.114393	1.981073	-1.425206
H	-10.374377	0.031044	-0.553598

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	1.722667
F2	C18	1.345524
F3	C18	1.348748
F4	C23	1.360265
F5	C27	1.335691
F6	C28	1.333761
F7	C32	1.329543
F8	C32	1.328725
F9	C32	1.320276
O10	C16	1.382225
O10	C18	1.354801
O11	C32	1.352089
O11	C23	1.392939
O12	C25	1.215852
O13	C26	1.216962
N14	C17	1.394703
N14	C25	1.347368
N14	H37	1.016197
N15	C25	1.402361
N15	H38	1.013043
N15	C26	1.360298
C16	C20	1.383905
C16	C19	1.385654
C17	C22	1.396136
C17	C21	1.392985
C18	C23	1.529517
C19	C21	1.386157
C20	C22	1.379740
C20	H33	1.081333
C21	H34	1.077087
C22	H35	1.082753
C23	H36	1.092838
C24	C28	1.388668
C24	C26	1.490331
C24	C27	1.387278
C27	C29	1.378797
C28	C30	1.377653
C29	H39	1.081090
C29	C31	1.386176
C30	H40	1.081103
C30	C31	1.387075
C31	H41	1.080914

Solvation input


CPCM Dielectric	-0.04201940Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2322.90719668	Eh
Nuclear Repulsion	3381.12393509	Eh
Electronic Energy	-5704.03113176	Eh
One Electron Energy	-9930.37968652	Eh
Two Electron Energy	4226.34855475	Eh
Potential Energy	-4638.56386814	Eh
Kinetic Energy	2315.65667146	Eh
Virial Ratio	2.00313109
Dispersion correction	-0.018952697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.26628	48.70524	-3.56103
y	0.67921	0.05941	0.73863
z	-1.72645	0.70856	-1.01789
μ [Debye]			9.59933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90719668	Eh
Final Single Point Energy	-2322.92614937
CPCM Dielectric	-0.0420194	Eh
Nuclear Repulsion	3381.12393509	Eh
Dispersion correction	-0.018952697	Eh

Report data

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