Novaluron_CONF38_water

Title:	Novaluron_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343437
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_CONF38_water
Cl	2.178016	-2.654975	0.737994
F	3.728983	0.093184	1.119368
F	3.694740	1.606580	-0.408186
F	5.670803	0.204490	-1.801668
F	-6.930504	-1.801075	-0.590226
F	-6.313370	2.689224	0.568357
F	7.826940	1.857441	1.269327
F	8.218652	0.758632	-0.538648
F	7.676948	-0.287469	1.251635
O	3.219823	-0.499748	-0.974517
O	6.148891	0.996008	0.251145
O	-2.784618	-1.942471	1.243256
O	-4.507783	1.085125	-0.975471
N	-2.296575	-0.300272	-0.267810
N	-4.467468	-0.645093	0.504041
C	1.849852	-0.456501	-0.782467
C	-0.913705	-0.423695	-0.405025
C	3.973321	0.305429	-0.186777
C	1.232559	-1.414464	0.005473
C	1.076558	0.506744	-1.407071
C	-0.140751	-1.413184	0.199123
C	-0.290584	0.522363	-1.221712
C	5.450706	0.031306	-0.470494
C	-6.558900	0.435404	-0.009633
C	-3.116391	-1.019361	0.524470
C	-5.087312	0.327559	-0.219529
C	-7.436413	-0.619187	-0.226859
C	-7.125928	1.656979	0.337476
C	-8.803675	-0.487751	-0.109130
C	-8.484904	1.833571	0.478160
C	-9.318211	0.749131	0.247005
C	7.454065	0.817015	0.547005
H	1.537608	1.240038	-2.054423
H	-0.580158	-2.176409	0.819079
H	-0.879998	1.285628	-1.713476
H	5.715299	-0.992870	-0.196592
H	-2.729467	0.452478	-0.796016
H	-5.033921	-1.193369	1.139719
H	-9.450483	-1.333383	-0.297830
H	-8.881827	2.798555	0.762045
H	-10.387790	0.871368	0.345238

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	1.723178
F2	C18	1.345646
F3	C18	1.348934
F4	C23	1.360316
F5	C27	1.335979
F6	C28	1.333824
F7	C32	1.320330
F8	C32	1.329152
F9	C32	1.328934
O10	C16	1.384043
O10	C18	1.355213
O11	C32	1.350204
O11	C23	1.392435
O12	C25	1.216083
O13	C26	1.217049
N14	C17	1.395131
N14	C25	1.347922
N14	H37	1.016381
N15	C26	1.361548
N15	C25	1.402107
N15	H38	1.012700
C16	C19	1.385494
C16	C20	1.384180
C17	C21	1.393392
C17	C22	1.396525
C18	C23	1.529152
C19	C21	1.386897
C20	H33	1.081366
C20	C22	1.379739
C21	H34	1.077003
C22	H35	1.082504
C23	H36	1.092689
C24	C26	1.490389
C24	C28	1.390773
C24	C27	1.389021
C27	C29	1.378601
C28	C30	1.377604
C29	H39	1.081232
C29	C31	1.386166
C30	H40	1.081357
C30	C31	1.387027
C31	H41	1.081014

Solvation input


CPCM Dielectric	-0.04091199Eh
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	-2322.90729725	Eh
Nuclear Repulsion	3366.99306095	Eh
Electronic Energy	-5689.90035820	Eh
One Electron Energy	-9901.81128774	Eh
Two Electron Energy	4211.91092953	Eh
Potential Energy	-4638.55021288	Eh
Kinetic Energy	2315.64291563	Eh
Virial Ratio	2.00313709
Dispersion correction	-0.018787435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.56588	49.73012	-3.83577
y	-0.29798	0.53477	0.23679
z	-3.66902	3.50158	-0.16744
μ [Debye]			9.77757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90729725	Eh
Final Single Point Energy	-2322.92608469
CPCM Dielectric	-0.04091199	Eh
Nuclear Repulsion	3366.99306095	Eh
Dispersion correction	-0.018787435	Eh

Report data

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