Novaluron_CONF113_water

Title:	Novaluron_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343461
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_CONF113_water
Cl	2.669019	-1.226854	2.306689
F	5.934216	1.165705	1.208611
F	4.918892	2.769048	0.184040
F	5.844235	0.841872	-1.447315
F	-5.357651	-2.720103	-0.840824
F	-6.205436	1.668872	0.514413
F	4.206594	-2.787164	-0.459319
F	4.779391	-1.748076	-2.255760
F	2.849335	-1.405619	-1.390118
O	3.803166	1.306889	1.444551
O	4.660338	-0.693350	-0.299546
O	-2.109119	2.122158	-1.359775
O	-3.643861	-1.056326	0.787839
N	-1.540974	0.506097	0.153012
N	-3.702822	0.682881	-0.682405
C	2.498680	1.143574	1.027827
C	-0.191906	0.776609	0.383488
C	4.809760	1.474438	0.550652
C	1.835381	-0.013836	1.415065
C	1.807258	2.113005	0.324172
C	0.504931	-0.196831	1.099357
C	0.473538	1.936443	-0.009061
C	4.708236	0.629057	-0.728927
C	-5.726610	-0.510441	-0.179471
C	-2.387338	1.167436	-0.660259
C	-4.264356	-0.328068	0.035821
C	-6.226744	-1.740674	-0.587391
C	-6.654855	0.488638	0.078903
C	-7.573313	-1.973912	-0.762369
C	-8.012233	0.299462	-0.068853
C	-8.460469	-0.940836	-0.496837
C	4.126489	-1.638891	-1.103078
H	2.298288	3.031852	0.033034
H	0.002977	-1.103767	1.411910
H	-0.025855	2.721719	-0.550488
H	3.852610	0.916702	-1.345481
H	-1.923999	-0.302727	0.635376
H	-4.300581	1.195229	-1.319299
H	-7.920251	-2.941694	-1.097433
H	-8.702122	1.102573	0.150480
H	-9.521132	-1.107249	-0.622961

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	1.720860
F2	C18	1.338890
F3	C18	1.349937
F4	C23	1.360833
F5	C27	1.333729
F6	C28	1.335889
F7	C32	1.318853
F8	C32	1.329240
F9	C32	1.329635
O10	C18	1.356599
O10	C16	1.379135
O11	C23	1.391195
O11	C32	1.350817
O12	C25	1.215822
O13	C26	1.216924
N14	C17	1.395092
N14	C25	1.347261
N14	H37	1.016651
N15	C25	1.402064
N15	H38	1.012645
N15	C26	1.361318
C16	C20	1.383109
C16	C19	1.389070
C17	C21	1.394860
C17	C22	1.393602
C18	C23	1.536977
C19	C21	1.379585
C20	H33	1.081735
C20	C22	1.386011
C21	H34	1.082673
C22	H35	1.076659
C23	H36	1.093149
C24	C26	1.489227
C24	C27	1.389247
C24	C28	1.388004
C27	C29	1.377776
C28	C30	1.378439
C29	C31	1.387371
C29	H39	1.081312
C30	H40	1.081222
C30	C31	1.386515
C31	H41	1.081021

Solvation input


CPCM Dielectric	-0.04262548Eh
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	-2322.90427552	Eh
Nuclear Repulsion	3534.10318828	Eh
Electronic Energy	-5857.00746379	Eh
One Electron Energy	-10235.26774779	Eh
Two Electron Energy	4378.26028400	Eh
Potential Energy	-4638.55844097	Eh
Kinetic Energy	2315.65416545	Eh
Virial Ratio	2.00313091
Dispersion correction	-0.021372315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.90436	39.42996	-4.47440
y	7.02319	-6.99093	0.03227
z	-1.47174	0.45224	-1.01950
μ [Debye]			11.66479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90427552	Eh
Final Single Point Energy	-2322.92564783
CPCM Dielectric	-0.04262548	Eh
Nuclear Repulsion	3534.10318828	Eh
Dispersion correction	-0.021372315	Eh

Report data

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