Novaluron_CONF27_water

Title:	Novaluron_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343444
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_CONF27_water
Cl	1.902221	-2.624435	-0.016578
F	4.062426	1.601273	-0.175726
F	3.591999	-0.167754	-1.309061
F	5.414189	-1.623351	0.114895
F	-6.808869	-1.236936	1.836997
F	-6.436493	1.053206	-2.214218
F	8.178573	-0.734702	-0.368951
F	7.803890	1.284490	0.245227
F	8.059785	0.832611	-1.841258
O	3.235377	-0.174486	0.894401
O	6.231006	0.206472	-0.903454
O	-2.697376	2.427022	0.133098
O	-4.543498	-1.269302	0.019827
N	-2.279287	0.190297	0.316620
N	-4.439660	1.007482	0.020513
C	1.871508	-0.032946	0.723613
C	-0.889290	0.187682	0.452744
C	4.035380	0.254140	-0.111072
C	1.121859	-1.125268	0.310845
C	1.236251	1.158305	1.014581
C	-0.248033	-1.019315	0.176140
C	-0.137728	1.277981	0.886802
C	5.449206	-0.263898	0.149320
C	-6.572443	-0.076132	-0.173505
C	-3.069701	1.270143	0.156559
C	-5.091387	-0.185286	-0.046837
C	-7.391711	-0.644381	0.792783
C	-7.200833	0.530108	-1.251559
C	-8.766869	-0.595436	0.722536
C	-8.572565	0.592445	-1.373576
C	-9.347954	0.028967	-0.371734
C	7.555474	0.390672	-0.706489
H	1.809804	2.002835	1.372025
H	-0.823724	-1.876123	-0.150832
H	-0.598503	2.216353	1.145773
H	5.801800	0.057396	1.132277
H	-2.728269	-0.717820	0.244811
H	-4.997758	1.851595	-0.027553
H	-9.369747	-1.034098	1.505680
H	-9.022405	1.067865	-2.234269
H	-10.425373	0.074182	-0.446414

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	1.721532
F2	C18	1.348955
F3	C18	1.345273
F4	C23	1.360340
F5	C27	1.334619
F6	C28	1.335874
F7	C32	1.329906
F8	C32	1.329054
F9	C32	1.318082
O10	C16	1.381789
O10	C18	1.354511
O11	C32	1.351644
O11	C23	1.393123
O12	C25	1.215543
O13	C26	1.216436
N14	C17	1.396649
N14	C25	1.347754
N14	H37	1.015587
N15	H38	1.013070
N15	C25	1.401530
N15	C26	1.360875
C16	C19	1.387630
C16	C20	1.381048
C17	C21	1.394476
C17	C22	1.393558
C18	C23	1.528094
C19	C21	1.380571
C20	H33	1.081647
C20	C22	1.385088
C21	H34	1.082798
C22	H35	1.076997
C23	H36	1.092592
C24	C26	1.490465
C24	C27	1.388459
C24	C28	1.387300
C27	C29	1.377821
C28	C30	1.378558
C29	H39	1.081296
C29	C31	1.387431
C30	H40	1.081283
C30	C31	1.386515
C31	H41	1.080950

Solvation input


CPCM Dielectric	-0.04230477Eh
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	-2322.90748509	Eh
Nuclear Repulsion	3372.52416673	Eh
Electronic Energy	-5695.43165182	Eh
One Electron Energy	-9912.97129371	Eh
Two Electron Energy	4217.53964189	Eh
Potential Energy	-4638.58014705	Eh
Kinetic Energy	2315.67266196	Eh
Virial Ratio	2.00312429
Dispersion correction	-0.018947178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.14746	49.51677	-3.63069
y	6.02247	-5.33414	0.68833
z	5.82786	-4.94789	0.87997
μ [Debye]			9.65551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90748509	Eh
Final Single Point Energy	-2322.92643227
CPCM Dielectric	-0.04230477	Eh
Nuclear Repulsion	3372.52416673	Eh
Dispersion correction	-0.018947178	Eh

Report data

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