Novaluron_CONF22_water

Title:	Novaluron_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343448
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_CONF22_water
Cl	1.804818	-2.345269	1.467634
F	4.371750	1.782872	-0.065725
F	3.703388	0.256618	-1.437243
F	5.176294	-1.628418	-0.088213
F	-6.562025	-2.296558	-0.696696
F	-6.771612	2.153135	0.698670
F	8.108188	-1.017539	-0.142511
F	7.928830	1.056893	0.359666
F	8.294602	0.480476	-1.680027
O	3.213241	0.050490	0.733464
O	6.335277	0.120125	-0.878010
O	-2.672538	1.841065	-1.467920
O	-4.618665	-0.875992	0.966022
N	-2.308421	0.288425	0.165465
N	-4.454055	0.778156	-0.594063
C	1.861478	0.175229	0.508980
C	-0.911580	0.301087	0.233415
C	4.124571	0.460471	-0.177939
C	1.069830	-0.911456	0.858269
C	1.257336	1.324650	0.031617
C	-0.303935	-0.850519	0.729009
C	-0.119211	1.392997	-0.110371
C	5.423307	-0.303483	0.087459
C	-6.618918	-0.073037	0.008746
C	-3.074681	1.015449	-0.670942
C	-5.139253	-0.099032	0.187819
C	-7.290612	-1.220906	-0.389749
C	-7.393963	1.039432	0.301769
C	-8.662551	-1.276717	-0.502474
C	-8.770229	1.028790	0.217783
C	-9.394952	-0.140753	-0.188121
C	7.650487	0.154145	-0.575551
H	1.842198	2.199784	-0.215408
H	-0.907385	-1.705907	1.006227
H	-0.550786	2.314895	-0.463822
H	5.761650	-0.133455	1.113537
H	-2.780630	-0.426057	0.711748
H	-4.990243	1.344468	-1.240775
H	-9.147651	-2.186467	-0.828548
H	-9.339422	1.913496	0.468057
H	-10.473012	-0.167589	-0.262946

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	1.722601
F2	C18	1.349975
F3	C18	1.343428
F4	C23	1.359165
F5	C27	1.334947
F6	C28	1.336108
F7	C32	1.330360
F8	C32	1.329308
F9	C32	1.319562
O10	C16	1.375942
O10	C18	1.352502
O11	C32	1.349969
O11	C23	1.394010
O12	C25	1.215950
O13	C26	1.216667
N14	C25	1.347329
N14	C17	1.398550
N14	H37	1.015820
N15	C25	1.401746
N15	H38	1.013135
N15	C26	1.360255
C16	C20	1.383485
C16	C19	1.389098
C17	C22	1.392230
C17	C21	1.393213
C18	C23	1.529960
C19	C21	1.381178
C20	C22	1.385537
C20	H33	1.081177
C21	H34	1.082908
C22	H35	1.077534
C23	H36	1.093719
C24	C26	1.490688
C24	C27	1.388371
C24	C28	1.387135
C27	C29	1.377693
C28	C30	1.378867
C29	C31	1.387675
C29	H39	1.081338
C30	H40	1.081352
C30	C31	1.386675
C31	H41	1.080987

Solvation input


CPCM Dielectric	-0.04185347Eh
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	-2322.90594360	Eh
Nuclear Repulsion	3355.59508728	Eh
Electronic Energy	-5678.50103089	Eh
One Electron Energy	-9878.87367623	Eh
Two Electron Energy	4200.37264534	Eh
Potential Energy	-4638.54635102	Eh
Kinetic Energy	2315.64040742	Eh
Virial Ratio	2.00313759
Dispersion correction	-0.018886926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.58891	50.05049	-3.53843
y	5.39536	-4.89247	0.50288
z	1.10880	-0.54552	0.56328
μ [Debye]			9.19648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.9059436	Eh
Final Single Point Energy	-2322.92483053
CPCM Dielectric	-0.04185347	Eh
Nuclear Repulsion	3355.59508728	Eh
Dispersion correction	-0.018886926	Eh

Report data

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