Novaluron_CONF79_gas

Title:	Novaluron_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343507
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_CONF79_gas
Cl	2.822681	-1.634740	-2.072533
F	4.812034	2.291325	-0.033806
F	6.082729	1.132056	-1.347797
F	6.043574	0.097570	1.094415
F	-6.043068	-1.192761	-1.919978
F	-5.182525	0.141755	2.467293
F	4.054331	-1.016427	2.980449
F	3.434295	-2.110083	1.242425
F	2.099616	-0.686750	2.151485
O	3.964424	1.022866	-1.665255
O	3.790398	0.086428	1.071182
O	-2.204473	2.649184	-0.005507
O	-3.440645	-1.272827	-0.449611
N	-1.464721	0.556769	-0.576929
N	-3.680073	0.946451	0.009204
C	2.629693	0.956183	-1.348176
C	-0.109315	0.766955	-0.828769
C	4.915845	1.126949	-0.699161
C	1.959982	-0.246160	-1.528528
C	1.911637	2.063798	-0.935911
C	0.608102	-0.344057	-1.270655
C	0.554470	1.982104	-0.670537
C	4.941930	-0.033141	0.311618
C	-5.564039	-0.523517	0.262601
C	-2.382700	1.470777	-0.188461
C	-4.123944	-0.338632	-0.094008
C	-6.466655	-1.009536	-0.673607
C	-6.036545	-0.316987	1.550203
C	-7.783492	-1.275006	-0.358819
C	-7.342054	-0.579350	1.912324
C	-8.208690	-1.060753	0.943591
C	3.360905	-0.928671	1.851944
H	2.412454	3.014550	-0.820437
H	0.113355	-1.296630	-1.412288
H	0.026522	2.862670	-0.345354
H	5.002497	-0.987969	-0.217852
H	-1.809891	-0.391282	-0.692023
H	-4.339199	1.657286	0.289601
H	-8.457458	-1.643555	-1.119281
H	-7.666739	-0.415305	2.930163
H	-9.235529	-1.272243	1.207552

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	1.722889
F2	C18	1.345082
F3	C18	1.335055
F4	C23	1.357747
F5	C27	1.329074
F6	C28	1.334484
F7	C32	1.327428
F8	C32	1.331403
F9	C32	1.318750
O10	C16	1.373496
O10	C18	1.359916
O11	C23	1.384652
O11	C32	1.350733
O12	C25	1.205770
O13	C26	1.210814
N14	H37	1.015475
N14	C17	1.394535
N14	C25	1.352407
N15	H38	1.009136
N15	C25	1.413211
N15	C26	1.363493
C16	C20	1.382887
C16	C19	1.388045
C17	C22	1.393641
C17	C21	1.394381
C18	C23	1.538884
C19	C21	1.379733
C20	H33	1.080778
C20	C22	1.385280
C21	H34	1.082696
C22	H35	1.076972
C23	H36	1.093482
C24	C27	1.388314
C24	C28	1.387024
C24	C26	1.495067
C27	C29	1.379719
C28	C30	1.379971
C29	H39	1.080907
C29	C31	1.386712
C30	H40	1.080892
C30	C31	1.386092
C31	H41	1.081111

Total SCF energy

	Value	Units
Total Energy	-2322.89089438	Eh
Nuclear Repulsion	3563.05291263	Eh
Electronic Energy	-5885.94380701	Eh
One Electron Energy	-10293.27959145	Eh
Two Electron Energy	4407.33578444	Eh
Potential Energy	-4638.62339205	Eh
Kinetic Energy	2315.73249766	Eh
Virial Ratio	2.00309120
Dispersion correction	-0.021603817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.43453	37.45439	-2.98015
y	4.91663	-5.46205	-0.54542
z	-3.54959	3.78663	0.23704
μ [Debye]			7.72429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89089438	Eh
Final Single Point Energy	-2322.9124982
Nuclear Repulsion	3563.05291263	Eh
Dispersion correction	-0.021603817	Eh

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