Novaluron_CONF17_water

Title:	Novaluron_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343450
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_CONF17_water
Cl	2.565830	-2.037443	-0.631829
F	3.663887	1.649454	1.135591
F	4.241638	2.750556	-0.627455
F	6.394435	1.765957	0.558794
F	-6.496309	-1.408497	-1.563441
F	-6.442223	1.817349	1.814250
F	6.045141	-1.854349	-0.735107
F	6.037854	-2.210071	1.385214
F	7.551318	-0.961331	0.499510
O	3.373722	0.715208	-0.876849
O	5.444714	-0.262247	0.700367
O	-2.410667	-2.121375	0.270223
O	-4.439944	1.442083	-0.236834
N	-2.103373	0.098330	-0.179525
N	-4.221814	-0.784898	0.192998
C	2.023125	0.598337	-0.640536
C	-0.717369	0.188940	-0.311900
C	4.155625	1.509710	-0.105278
C	1.503426	-0.682609	-0.542039
C	1.164406	1.682822	-0.569190
C	0.142963	-0.902334	-0.391894
C	-0.189396	1.478359	-0.396648
C	5.557046	0.895467	-0.065648
C	-6.413724	0.206147	0.123564
C	-2.838383	-0.996080	0.096511
C	-4.936672	0.356744	0.002462
C	-7.153376	-0.642407	-0.688274
C	-7.127702	1.004056	1.008919
C	-8.529885	-0.704681	-0.643866
C	-8.501777	0.966133	1.101592
C	-9.195787	0.108129	0.260561
C	6.266448	-1.303248	0.454158
H	1.536706	2.694338	-0.658502
H	-0.219936	-1.915300	-0.343173
H	-0.847872	2.335399	-0.335184
H	5.923421	0.717824	-1.080110
H	-2.614354	0.973567	-0.257942
H	-4.734835	-1.625827	0.427580
H	-9.067025	-1.369393	-1.306423
H	-9.017564	1.595071	1.814144
H	-10.275035	0.072938	0.311358

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	1.724047
F2	C18	1.342047
F3	C18	1.348987
F4	C23	1.359743
F5	C27	1.335870
F6	C28	1.334123
F7	C32	1.329301
F8	C32	1.319640
F9	C32	1.330359
O10	C18	1.355702
O10	C16	1.376087
O11	C32	1.348906
O11	C23	1.392731
O12	C25	1.216308
O13	C26	1.217359
N14	C17	1.395256
N14	C25	1.346911
N14	H37	1.016509
N15	C25	1.402779
N15	H38	1.012611
N15	C26	1.360394
C16	C19	1.385861
C16	C20	1.385134
C17	C21	1.391923
C17	C22	1.395901
C18	C23	1.530636
C19	C21	1.386248
C20	C22	1.379984
C20	H33	1.081549
C21	H34	1.077112
C22	H35	1.082537
C23	H36	1.093124
C24	C28	1.389344
C24	C26	1.489640
C24	C27	1.387880
C27	C29	1.378632
C28	C30	1.377719
C29	C31	1.386389
C29	H39	1.081362
C30	C31	1.387499
C30	H40	1.081355
C31	H41	1.081016

Solvation input


CPCM Dielectric	-0.04121106Eh
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	-2322.90595096	Eh
Nuclear Repulsion	3425.44905829	Eh
Electronic Energy	-5748.35500925	Eh
One Electron Energy	-10018.82165880	Eh
Two Electron Energy	4270.46664955	Eh
Potential Energy	-4638.55921649	Eh
Kinetic Energy	2315.65326554	Eh
Virial Ratio	2.00313203
Dispersion correction	-0.019693735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.41409	46.68512	-3.72897
y	4.55225	-3.87407	0.67818
z	-2.77748	2.21015	-0.56733
μ [Debye]			9.74109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.90595096	Eh
Final Single Point Energy	-2322.92564469
CPCM Dielectric	-0.04121106	Eh
Nuclear Repulsion	3425.44905829	Eh
Dispersion correction	-0.019693735	Eh

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