Novaluron_CONF41_octanol

Title:	Novaluron_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343477
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_CONF41_octanol
Cl	1.966954	-2.079266	1.552914
F	4.010484	0.302072	-1.987695
F	3.611795	-1.668983	-1.226378
F	6.253475	-1.064748	-1.489089
F	-6.522288	-0.059316	-2.256824
F	-6.586268	-0.153846	2.416969
F	6.922566	0.218326	1.862343
F	7.157807	2.141703	0.927192
F	8.170500	0.418021	0.134222
O	3.371539	0.081445	0.140960
O	5.969374	0.680057	-0.098995
O	-2.699335	2.184050	-1.234162
O	-4.423195	-1.058527	0.669423
N	-2.181539	0.270208	-0.097726
N	-4.389000	0.919668	-0.459811
C	1.999094	0.137719	0.018402
C	-0.786568	0.290718	-0.102550
C	4.081295	-0.456980	-0.875194
C	1.216314	-0.815708	0.655582
C	1.381463	1.164416	-0.669410
C	-0.161243	-0.740939	0.600937
C	0.000206	1.250428	-0.738873
C	5.538174	-0.598176	-0.429962
C	-6.497953	-0.093204	0.081669
C	-3.021513	1.179452	-0.635029
C	-5.007417	-0.139498	0.130865
C	-7.209302	-0.073219	-1.110572
C	-7.241132	-0.139876	1.254759
C	-8.587366	-0.087436	-1.155360
C	-8.619377	-0.144868	1.260137
C	-9.283869	-0.120167	0.042834
C	7.044955	0.846641	0.697083
H	1.979000	1.929837	-1.146060
H	-0.755503	-1.491003	1.107688
H	-0.437328	2.066839	-1.287571
H	5.619724	-1.310999	0.395324
H	-2.615447	-0.509720	0.388197
H	-4.973264	1.657690	-0.833808
H	-9.102966	-0.078132	-2.106002
H	-9.161067	-0.166459	2.195894
H	-10.365048	-0.127580	0.028390

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	1.721988
F2	C18	1.348641
F3	C18	1.346370
F4	C23	1.360550
F5	C27	1.336441
F6	C28	1.334082
F7	C32	1.329507
F8	C32	1.320179
F9	C32	1.329428
O10	C18	1.351379
O10	C16	1.379055
O11	C32	1.348468
O11	C23	1.389011
O12	C25	1.213250
O13	C26	1.214897
N14	C17	1.395130
N14	C25	1.349435
N14	H37	1.016211
N15	H38	1.012874
N15	C25	1.402929
N15	C26	1.361312
C16	C19	1.388440
C16	C20	1.381543
C17	C22	1.394620
C17	C21	1.396510
C18	C23	1.529923
C19	C21	1.380666
C20	H33	1.081719
C20	C22	1.385675
C21	H34	1.082838
C22	H35	1.076584
C23	H36	1.093556
C24	C26	1.492066
C24	C28	1.389472
C24	C27	1.388472
C27	C29	1.378865
C28	C30	1.378265
C29	H39	1.081504
C29	C31	1.386310
C30	H40	1.081451
C30	C31	1.387078
C31	H41	1.081301

Solvation input


CPCM Dielectric	-0.03380139Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2322.91843543	Eh
Nuclear Repulsion	3379.31213802	Eh
Electronic Energy	-5702.23057346	Eh
One Electron Energy	-9926.20091914	Eh
Two Electron Energy	4223.97034569	Eh
Potential Energy	-4638.58243666	Eh
Kinetic Energy	2315.66400123	Eh
Virial Ratio	2.00313277
Dispersion correction	-0.018918600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.94015	48.16741	-3.77275
y	4.54812	-4.58775	-0.03963
z	-1.77738	2.26143	0.48405
μ [Debye]			9.66869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91843543	Eh
Final Single Point Energy	-2322.93735403
CPCM Dielectric	-0.03380139	Eh
Nuclear Repulsion	3379.31213802	Eh
Dispersion correction	-0.018918600	Eh

Report data

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