Novaluron_CONF50_water

Title:	Novaluron_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343429
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_CONF50_water
Cl	2.212253	-1.537482	2.161861
F	3.933638	1.060792	-1.484253
F	3.589230	-0.957304	-0.822806
F	5.526205	-0.750331	1.062246
F	-6.548311	-2.150024	-0.572250
F	-6.721429	2.485729	-0.029222
F	8.261949	-0.558746	-0.208300
F	7.745249	1.421878	-0.840544
F	7.933324	-0.155626	-2.292088
O	3.224883	0.719347	0.604371
O	6.214003	-0.194444	-1.006021
O	-2.823637	-1.430450	1.895759
O	-4.484250	0.999750	-0.993759
N	-2.297387	0.126937	0.308148
N	-4.502106	-0.489424	0.728307
C	1.856647	0.547242	0.500281
C	-0.909959	0.212658	0.422681
C	3.998605	0.252937	-0.405982
C	1.247317	-0.472771	1.212388
C	1.078063	1.403538	-0.258366
C	-0.127242	-0.646171	1.190837
C	-0.291768	1.236866	-0.297972
C	5.446187	0.196022	0.088228
C	-6.577990	0.171658	-0.302201
C	-3.140068	-0.642372	1.025781
C	-5.093091	0.267353	-0.235452
C	-7.258892	-1.020677	-0.505236
C	-7.346004	1.328714	-0.251129
C	-8.627639	-1.079099	-0.661798
C	-8.716250	1.320222	-0.390893
C	-9.348506	0.103845	-0.602764
C	7.522733	0.131621	-1.070795
H	1.534175	2.217554	-0.805047
H	-0.560431	-1.452598	1.758353
H	-0.889600	1.916222	-0.892481
H	5.746186	1.160872	0.503425
H	-2.727725	0.750689	-0.369495
H	-5.101107	-1.041031	1.330154
H	-9.116954	-2.028453	-0.831055
H	-9.275565	2.244083	-0.336224
H	-10.422494	0.078101	-0.723140

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	1.722269
F2	C18	1.348895
F3	C18	1.343880
F4	C23	1.360404
F5	C27	1.335979
F6	C28	1.333424
F7	C32	1.329265
F8	C32	1.329395
F9	C32	1.320096
O10	C16	1.382941
O10	C18	1.355359
O11	C23	1.392618
O11	C32	1.350292
O12	C25	1.215754
O13	C26	1.217424
N14	C17	1.394784
N14	H37	1.016591
N14	C25	1.347941
N15	C25	1.402509
N15	H38	1.012567
N15	C26	1.360443
C16	C20	1.383828
C16	C19	1.385210
C17	C22	1.396604
C17	C21	1.392945
C18	C23	1.530678
C19	C21	1.385621
C20	C22	1.380502
C20	H33	1.081444
C21	H34	1.077057
C22	H35	1.082760
C23	H36	1.092393
C24	C26	1.489476
C24	C28	1.389688
C24	C27	1.387989
C27	C29	1.378910
C28	C30	1.377382
C29	H39	1.081365
C29	C31	1.386539
C30	H40	1.081361
C30	C31	1.387159
C31	H41	1.081020

Solvation input


CPCM Dielectric	-0.04194058Eh
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	-2322.90722135	Eh
Nuclear Repulsion	3370.05219359	Eh
Electronic Energy	-5692.95941494	Eh
One Electron Energy	-9908.12117677	Eh
Two Electron Energy	4215.16176183	Eh
Potential Energy	-4638.56373922	Eh
Kinetic Energy	2315.65651788	Eh
Virial Ratio	2.00313117
Dispersion correction	-0.018905905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.86050	50.00773	-3.85277
y	5.30010	-3.84028	1.45982
z	1.57160	-1.98304	-0.41143
μ [Debye]			10.52446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90722135	Eh
Final Single Point Energy	-2322.92612725
CPCM Dielectric	-0.04194058	Eh
Nuclear Repulsion	3370.05219359	Eh
Dispersion correction	-0.018905905	Eh

Report data

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