Novaluron_CONF75_gas

Title:	Novaluron_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343510
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_CONF75_gas
Cl	3.105924	0.884362	-2.609760
F	4.608238	1.481016	1.992491
F	6.031791	1.843380	0.403748
F	5.952318	-0.728621	1.020999
F	-4.926867	-2.486380	-0.596766
F	-6.357436	1.552176	1.270469
F	3.249711	-1.953509	-0.984086
F	2.038300	-2.080443	0.792816
F	4.010933	-2.941004	0.756624
O	3.948234	2.024752	-0.070457
O	3.713260	-0.738167	0.825065
O	-1.867349	0.093612	-2.386936
O	-3.659666	0.512208	1.313172
N	-1.457253	0.743137	-0.229410
N	-3.564936	0.024246	-0.908172
C	2.616258	1.689420	-0.091871
C	-0.097777	1.052768	-0.257911
C	4.836612	1.316056	0.675715
C	2.077714	1.159746	-1.254818
C	1.779899	1.927594	0.985427
C	0.733496	0.839841	-1.354510
C	0.440635	1.606051	0.904623
C	4.897027	-0.189161	0.359364
C	-5.581119	-0.441655	0.327184
C	-2.220132	0.288830	-1.249926
C	-4.179901	0.078406	0.309228
C	-5.900290	-1.727460	-0.089913
C	-6.614741	0.312890	0.872325
C	-7.170600	-2.255172	0.014309
C	-7.902439	-0.170628	0.984636
C	-8.168809	-1.461492	0.555915
C	3.268163	-1.919720	0.346486
H	2.171899	2.366227	1.891602
H	0.353937	0.426239	-2.274249
H	-0.196546	1.790277	1.760694
H	5.042752	-0.337846	-0.714774
H	-1.935049	0.867107	0.657565
H	-4.091605	-0.318040	-1.697630
H	-7.365627	-3.266136	-0.314637
H	-8.677420	0.455732	1.403218
H	-9.171567	-1.855408	0.645888

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	1.723055
F2	C18	1.346575
F3	C18	1.334350
F4	C23	1.357357
F5	C27	1.334321
F6	C28	1.326859
F7	C32	1.331129
F8	C32	1.318183
F9	C32	1.327758
O10	C18	1.359499
O10	C16	1.373705
O11	C23	1.385492
O11	C32	1.350265
O12	C25	1.206382
O13	C26	1.211087
N14	C17	1.394582
N14	H37	1.015077
N14	C25	1.352713
N15	C26	1.364983
N15	H38	1.008853
N15	C25	1.412550
C16	C19	1.386734
C16	C20	1.384483
C17	C22	1.395527
C17	C21	1.392437
C18	C23	1.539288
C19	C21	1.385352
C20	H33	1.080378
C20	C22	1.379691
C21	H34	1.077521
C22	H35	1.082957
C23	H36	1.094128
C24	C26	1.494723
C24	C27	1.388933
C24	C28	1.391004
C27	C29	1.379503
C28	C30	1.380061
C29	C31	1.385527
C29	H39	1.080874
C30	C31	1.386032
C30	H40	1.080802
C31	H41	1.081105

Total SCF energy

	Value	Units
Total Energy	-2322.89104471	Eh
Nuclear Repulsion	3577.07940305	Eh
Electronic Energy	-5899.97044776	Eh
One Electron Energy	-10321.45730033	Eh
Two Electron Energy	4421.48685257	Eh
Potential Energy	-4638.62538749	Eh
Kinetic Energy	2315.73434279	Eh
Virial Ratio	2.00309047
Dispersion correction	-0.021847536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.09189	37.05453	-3.03736
y	3.88694	-4.42771	-0.54077
z	0.45173	-0.28704	0.16470
μ [Debye]			7.85293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89104471	Eh
Final Single Point Energy	-2322.91289224
Nuclear Repulsion	3577.07940305	Eh
Dispersion correction	-0.021847536	Eh

Report data

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