Novaluron_CONF42_water

Title:	Novaluron_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343433
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_CONF42_water
Cl	2.246479	-2.342986	-1.389929
F	3.817503	1.995728	-0.453180
F	3.643036	0.500033	-1.987412
F	6.187961	1.224794	-1.461173
F	-6.632953	-0.145817	-2.041882
F	-6.457992	0.922172	2.504130
F	7.102497	0.437685	2.473957
F	8.124744	0.401967	0.582593
F	6.924341	-1.269877	1.179482
O	3.369850	-0.108927	0.146013
O	5.911769	0.657339	0.697632
O	-2.772414	-2.144704	-0.902893
O	-4.371686	1.347380	0.614790
N	-2.192483	-0.140868	0.028701
N	-4.419892	-0.762972	-0.239961
C	1.988405	-0.102922	0.080071
C	-0.798485	-0.196676	0.011100
C	4.041053	0.692033	-0.715866
C	1.330837	-1.115088	-0.600692
C	1.246324	0.865445	0.733891
C	-0.053728	-1.176829	-0.641152
C	-0.132526	0.819620	0.699163
C	5.535135	0.382240	-0.615347
C	-6.487297	0.376101	0.232215
C	-3.062937	-1.074283	-0.403968
C	-4.997590	0.381945	0.217900
C	-7.259820	0.135805	-0.896295
C	-7.170840	0.691873	1.400732
C	-8.637006	0.198654	-0.884527
C	-8.545837	0.749259	1.466057
C	-9.271655	0.503554	0.309743
C	7.006866	0.056108	1.214468
H	1.741190	1.646119	1.294998
H	-0.524135	-1.977410	-1.186949
H	-0.699147	1.582105	1.218096
H	5.733779	-0.649610	-0.916345
H	-2.598133	0.690728	0.449218
H	-5.030113	-1.523719	-0.513009
H	-9.199127	0.017340	-1.790293
H	-9.037985	0.981989	2.400438
H	-10.351151	0.552156	0.340313

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	1.723087
F2	C18	1.348554
F3	C18	1.346147
F4	C23	1.360699
F5	C27	1.335905
F6	C28	1.333671
F7	C32	1.319492
F8	C32	1.329863
F9	C32	1.329011
O10	C16	1.383031
O10	C18	1.354580
O11	C32	1.351975
O11	C23	1.393358
O12	C25	1.216195
O13	C26	1.217104
N14	C17	1.395226
N14	C25	1.347648
N14	H37	1.016336
N15	H38	1.012749
N15	C25	1.401834
N15	C26	1.361693
C16	C19	1.385754
C16	C20	1.384160
C17	C21	1.393124
C17	C22	1.396349
C18	C23	1.529169
C19	C21	1.386531
C20	H33	1.081289
C20	C22	1.380048
C21	H34	1.077083
C22	H35	1.082467
C23	H36	1.093057
C24	C26	1.489787
C24	C28	1.390099
C24	C27	1.388549
C27	C29	1.378670
C28	C30	1.377744
C29	H39	1.081326
C29	C31	1.386371
C30	H40	1.081407
C30	C31	1.387172
C31	H41	1.081022

Solvation input


CPCM Dielectric	-0.04065490Eh
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	-2322.90778660	Eh
Nuclear Repulsion	3381.60854899	Eh
Electronic Energy	-5704.51633559	Eh
One Electron Energy	-9930.96743700	Eh
Two Electron Energy	4226.45110141	Eh
Potential Energy	-4638.54762908	Eh
Kinetic Energy	2315.63984248	Eh
Virial Ratio	2.00313863
Dispersion correction	-0.018924200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.17368	48.30313	-3.87056
y	0.60882	-0.54465	0.06417
z	2.34723	-1.75037	0.59685
μ [Debye]			9.95579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.9077866	Eh
Final Single Point Energy	-2322.9267108
CPCM Dielectric	-0.0406549	Eh
Nuclear Repulsion	3381.60854899	Eh
Dispersion correction	-0.018924200	Eh

Report data

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