Novaluron_CONF78_gas

Title:	Novaluron_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343508
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_CONF78_gas
Cl	2.873830	-1.867872	-1.770432
F	4.690886	2.305362	-0.188774
F	6.084324	1.113627	-1.341355
F	5.967578	0.372801	1.227423
F	-6.224181	1.093601	-1.328632
F	-5.051889	-2.055833	1.919914
F	3.596280	-2.108530	1.417298
F	2.094029	-0.744514	2.140366
F	4.034452	-0.807972	3.061017
O	3.990587	0.833973	-1.719783
O	3.743086	0.088296	1.046476
O	-2.143426	2.600069	-0.164210
O	-3.469504	-1.309496	-0.395423
N	-1.461862	0.478803	-0.697737
N	-3.638964	0.926811	-0.001831
C	2.643554	0.798645	-1.448907
C	-0.104174	0.659581	-0.964408
C	4.893283	1.093858	-0.736271
C	1.986468	-0.424031	-1.467886
C	1.906817	1.948142	-1.232911
C	0.629812	-0.496817	-1.226356
C	0.544876	1.892663	-0.987417
C	4.957999	0.039981	0.383401
C	-5.574681	-0.475760	0.278901
C	-2.348137	1.418799	-0.295615
C	-4.128801	-0.344153	-0.079297
C	-6.577503	0.218698	-0.384761
C	-5.980338	-1.386351	1.248373
C	-7.918043	0.032334	-0.117617
C	-7.309037	-1.593390	1.558053
C	-8.272795	-0.881008	0.861967
C	3.383737	-0.888489	1.907209
H	2.396387	2.911235	-1.258369
H	0.147104	-1.465943	-1.227642
H	0.003927	2.807124	-0.813520
H	5.166495	-0.944962	-0.044114
H	-1.814143	-0.472537	-0.732560
H	-4.260546	1.662611	0.298229
H	-8.661918	0.587711	-0.671098
H	-7.577067	-2.301342	2.329519
H	-9.317895	-1.039623	1.088216

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	1.721517
F2	C18	1.344790
F3	C18	1.336075
F4	C23	1.357347
F5	C27	1.334610
F6	C28	1.327099
F7	C32	1.331799
F8	C32	1.318498
F9	C32	1.327097
O10	C16	1.374453
O10	C18	1.360035
O11	C23	1.384925
O11	C32	1.350593
O12	C25	1.206057
O13	C26	1.210989
N14	C17	1.395389
N14	C25	1.353062
N14	H37	1.015068
N15	C25	1.412302
N15	H38	1.008862
N15	C26	1.364291
C16	C20	1.382309
C16	C19	1.388185
C17	C22	1.393659
C17	C21	1.394492
C18	C23	1.538997
C19	C21	1.379909
C20	C22	1.385001
C20	H33	1.080683
C21	H34	1.082688
C22	H35	1.076617
C23	H36	1.093779
C24	C26	1.495391
C24	C28	1.390543
C24	C27	1.388658
C27	C29	1.379545
C28	C30	1.379930
C29	H39	1.080803
C29	C31	1.385506
C30	H40	1.080831
C30	C31	1.385949
C31	H41	1.081009

Total SCF energy

	Value	Units
Total Energy	-2322.89075581	Eh
Nuclear Repulsion	3564.29229038	Eh
Electronic Energy	-5887.18304618	Eh
One Electron Energy	-10295.85960844	Eh
Two Electron Energy	4408.67656226	Eh
Potential Energy	-4638.62513626	Eh
Kinetic Energy	2315.73438045	Eh
Virial Ratio	2.00309033
Dispersion correction	-0.021487389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.36773	37.44324	-2.92450
y	4.95152	-5.45738	-0.50586
z	-5.01054	5.24643	0.23590
μ [Debye]			7.56765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89075581	Eh
Final Single Point Energy	-2322.9122432
Nuclear Repulsion	3564.29229038	Eh
Dispersion correction	-0.021487389	Eh

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