Novaluron_CONF36_octanol

Title:	Novaluron_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343480
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_CONF36_octanol
Cl	1.853131	-1.611062	-2.004802
F	3.644134	-1.021908	0.653884
F	4.028698	0.993288	1.301159
F	5.833679	1.311721	-0.798038
F	-6.422264	0.138864	2.500642
F	-6.802779	-0.453891	-2.122031
F	8.345103	0.125814	0.016682
F	7.492308	-1.797008	-0.389686
F	7.968514	-1.238467	1.634576
O	3.237265	0.660336	-0.757290
O	6.272172	-0.294828	0.716653
O	-2.820263	2.435115	1.087245
O	-4.471444	-0.988160	-0.538755
N	-2.279266	0.536073	-0.064239
N	-4.482096	1.038507	0.499481
C	1.875535	0.648184	-0.531729
C	-0.893665	0.642013	-0.182058
C	4.042907	0.187847	0.219347
C	1.103182	-0.367192	-1.079388
C	1.256356	1.659755	0.175883
C	-0.267058	-0.371745	-0.910171
C	-0.117612	1.668058	0.356478
C	5.461420	0.082868	-0.345788
C	-6.553583	-0.144891	0.181866
C	-3.125926	1.397242	0.538187
C	-5.072485	-0.087735	0.012764
C	-7.180462	-0.056874	1.417871
C	-7.371335	-0.376570	-0.918290
C	-8.544449	-0.185241	1.573098
C	-8.739930	-0.500110	-0.814325
C	-9.317275	-0.405883	0.443599
C	7.503542	-0.792733	0.482295
H	1.844320	2.472038	0.581896
H	-0.854152	-1.170817	-1.345802
H	-0.558876	2.475629	0.915358
H	5.485593	-0.624137	-1.179192
H	-2.702636	-0.284227	-0.489037
H	-5.080128	1.750877	0.898843
H	-8.989457	-0.119589	2.556756
H	-9.340877	-0.666918	-1.698038
H	-10.389211	-0.506839	0.544917

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	1.722216
F2	C18	1.345864
F3	C18	1.348797
F4	C23	1.361318
F5	C27	1.336252
F6	C28	1.333502
F7	C32	1.329943
F8	C32	1.330055
F9	C32	1.320087
O10	C18	1.351342
O10	C16	1.380338
O11	C23	1.388796
O11	C32	1.348742
O12	C25	1.213291
O13	C26	1.214985
N14	C25	1.349579
N14	C17	1.394631
N14	H37	1.016163
N15	C25	1.403348
N15	C26	1.361570
N15	H38	1.012227
C16	C20	1.381077
C16	C19	1.388326
C17	C22	1.394650
C17	C21	1.396599
C18	C23	1.530548
C19	C21	1.380657
C20	H33	1.081828
C20	C22	1.385811
C21	H34	1.083037
C22	H35	1.076676
C23	H36	1.093162
C24	C28	1.390229
C24	C26	1.491816
C24	C27	1.388680
C27	C29	1.378780
C28	C30	1.378087
C29	H39	1.081631
C29	C31	1.386258
C30	H40	1.081624
C30	C31	1.387292
C31	H41	1.081436

Solvation input


CPCM Dielectric	-0.03364414Eh
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	-2322.91831288	Eh
Nuclear Repulsion	3363.65818932	Eh
Electronic Energy	-5686.57650220	Eh
One Electron Energy	-9894.90971144	Eh
Two Electron Energy	4208.33320924	Eh
Potential Energy	-4638.57923888	Eh
Kinetic Energy	2315.66092600	Eh
Virial Ratio	2.00313405
Dispersion correction	-0.018783852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.50326	49.64617	-3.85709
y	7.11543	-7.36400	-0.24857
z	0.84841	-1.10094	-0.25252
μ [Debye]			9.84522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91831288	Eh
Final Single Point Energy	-2322.93709674
CPCM Dielectric	-0.03364414	Eh
Nuclear Repulsion	3363.65818932	Eh
Dispersion correction	-0.018783852	Eh

Report data

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