Novaluron_CONF40_gas

Title:	Novaluron_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343520
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_CONF40_gas
Cl	2.216120	2.040163	1.777581
F	3.565066	1.521725	-1.033199
F	3.888211	-0.442797	-1.849205
F	5.624067	1.126787	0.763003
F	-6.472912	-0.960447	-2.397261
F	-6.691255	0.275942	2.101206
F	8.068375	-0.433575	0.350875
F	7.576700	-0.999409	-1.656912
F	7.439979	-2.451397	-0.072939
O	3.331645	-0.250534	0.305786
O	5.949819	-0.903772	-0.145980
O	-2.725206	2.079723	0.896128
O	-4.450538	-1.460327	-0.363642
N	-2.218497	-0.054371	0.239825
N	-4.415435	0.715513	0.308899
C	1.958223	-0.177298	0.273940
C	-0.823391	-0.042312	0.283142
C	4.013423	0.292552	-0.722299
C	1.304608	0.853558	0.933642
C	1.215649	-1.153381	-0.364910
C	-0.078243	0.929189	0.946295
C	-0.163647	-1.089647	-0.359467
C	5.497394	0.390082	-0.365004
C	-6.522832	-0.343665	-0.145907
C	-3.044537	0.981588	0.513559
C	-5.032469	-0.438080	-0.076621
C	-7.191696	-0.658990	-1.322296
C	-7.305039	-0.017952	0.953481
C	-8.568103	-0.636985	-1.417220
C	-8.683737	0.002866	0.907605
C	-9.306014	-0.307935	-0.290767
C	7.247226	-1.184958	-0.377172
H	1.719586	-1.972127	-0.859453
H	-0.555444	1.744987	1.463352
H	-0.731804	-1.856811	-0.870506
H	6.035284	0.892961	-1.176273
H	-2.662042	-0.900308	-0.102494
H	-4.987768	1.522952	0.504995
H	-9.047746	-0.875513	-2.355916
H	-9.251155	0.253597	1.792690
H	-10.385397	-0.293159	-0.348293

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	1.717882
F2	C18	1.344823
F3	C18	1.351419
F4	C23	1.353211
F5	C27	1.327809
F6	C28	1.334308
F7	C32	1.330005
F8	C32	1.334435
F9	C32	1.316655
O10	C16	1.375742
O10	C18	1.347858
O11	C32	1.347509
O11	C23	1.388063
O12	C25	1.205915
O13	C26	1.210791
N14	C25	1.352954
N14	C17	1.395830
N14	H37	1.014655
N15	C25	1.411398
N15	H38	1.008948
N15	C26	1.363867
C16	C19	1.387474
C16	C20	1.382853
C17	C21	1.392419
C17	C22	1.394675
C18	C23	1.529491
C19	C21	1.384975
C20	C22	1.380778
C20	H33	1.081143
C21	H34	1.077309
C22	H35	1.082822
C23	H36	1.095614
C24	C26	1.494957
C24	C27	1.389496
C24	C28	1.388017
C27	C29	1.379852
C28	C30	1.379618
C29	H39	1.080788
C29	C31	1.386248
C30	H40	1.080835
C30	C31	1.385612
C31	H41	1.081016

Total SCF energy

	Value	Units
Total Energy	-2322.89455451	Eh
Nuclear Repulsion	3386.10062340	Eh
Electronic Energy	-5708.99517791	Eh
One Electron Energy	-9939.88187257	Eh
Two Electron Energy	4230.88669466	Eh
Potential Energy	-4638.65021179	Eh
Kinetic Energy	2315.75565728	Eh
Virial Ratio	2.00308275
Dispersion correction	-0.019014491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.30857	49.41167	-2.89690
y	-1.94699	1.63001	-0.31698
z	-0.68810	0.02149	-0.66661
μ [Debye]			7.59861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89455451	Eh
Final Single Point Energy	-2322.913569
Nuclear Repulsion	3386.1006234	Eh
Dispersion correction	-0.019014491	Eh

Report data

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