Novaluron_CONF45_water

Title:	Novaluron_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343432
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_CONF45_water
Cl	1.958557	-2.072630	1.626211
F	3.462076	0.750215	1.740730
F	3.959838	1.864846	-0.031711
F	5.498213	-1.024480	1.238893
F	-6.850718	-2.332340	0.004933
F	-6.245499	2.285039	0.358745
F	8.003276	-0.714654	-0.179000
F	7.804989	1.410930	-0.367770
F	7.556998	0.154437	-2.096599
O	3.348079	-0.274036	-0.239962
O	5.993221	0.138834	-0.623577
O	-2.733707	1.293169	-2.158850
O	-4.438555	-0.956161	0.865887
N	-2.207800	-0.107471	-0.430712
N	-4.415483	0.424688	-0.946042
C	1.970051	-0.182077	-0.296485
C	-0.812450	-0.089999	-0.452524
C	4.008679	0.632366	0.516376
C	1.196620	-0.990456	0.525264
C	1.348036	0.658561	-1.197753
C	-0.181160	-0.950511	0.447372
C	-0.033669	0.712787	-1.284948
C	5.469947	0.208842	0.667188
C	-6.495209	-0.029474	0.164439
C	-3.051345	0.575040	-1.230727
C	-5.022480	-0.237125	0.076873
C	-7.365162	-1.112246	0.168201
C	-7.061418	1.227832	0.327507
C	-8.728803	-0.968656	0.305554
C	-8.417298	1.421562	0.480938
C	-9.245047	0.309414	0.464499
C	7.326996	0.246991	-0.800257
H	1.942017	1.272915	-1.860729
H	-0.770139	-1.587992	1.094352
H	-0.477065	1.384899	-1.998897
H	6.004758	0.912983	1.310893
H	-2.637324	-0.692107	0.280732
H	-5.005641	0.946584	-1.582239
H	-9.373127	-1.836771	0.288442
H	-8.813965	2.418549	0.615169
H	-10.311974	0.440391	0.579317

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	1.721550
F2	C18	1.345996
F3	C18	1.349738
F4	C23	1.359680
F5	C27	1.334143
F6	C28	1.335809
F7	C32	1.329690
F8	C32	1.330517
F9	C32	1.319837
O10	C16	1.382249
O10	C18	1.352776
O11	C32	1.349766
O11	C23	1.394558
O12	C25	1.215737
O13	C26	1.216768
N14	C17	1.395630
N14	H37	1.016092
N14	C25	1.348115
N15	C25	1.401615
N15	H38	1.012625
N15	C26	1.361175
C16	C19	1.388144
C16	C20	1.380528
C17	C21	1.396002
C17	C22	1.394236
C18	C23	1.528863
C19	C21	1.380558
C20	H33	1.081564
C20	C22	1.385515
C21	H34	1.082525
C22	H35	1.076131
C23	H36	1.093706
C24	C27	1.388966
C24	C26	1.489872
C24	C28	1.388525
C27	C29	1.378042
C28	C30	1.378217
C29	C31	1.387528
C29	H39	1.081235
C30	C31	1.386475
C30	H40	1.081363
C31	H41	1.081051

Solvation input


CPCM Dielectric	-0.04136186Eh
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	-2322.90708141	Eh
Nuclear Repulsion	3383.56139166	Eh
Electronic Energy	-5706.46847308	Eh
One Electron Energy	-9935.15824473	Eh
Two Electron Energy	4228.68977165	Eh
Potential Energy	-4638.56188587	Eh
Kinetic Energy	2315.65480445	Eh
Virial Ratio	2.00313185
Dispersion correction	-0.018971514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.74060	48.22958	-3.51102
y	3.62654	-2.70129	0.92525
z	-4.03468	4.30485	0.27017
μ [Debye]			9.25449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90708141	Eh
Final Single Point Energy	-2322.92605293
CPCM Dielectric	-0.04136186	Eh
Nuclear Repulsion	3383.56139166	Eh
Dispersion correction	-0.018971514	Eh

Report data

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