Benzpyrimoxan_CONF40_gas

Title:	Benzpyrimoxan_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352250
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Benzpyrimoxan_CONF40_gas
F	-6.031687	0.822557	0.299574
F	-5.484362	1.670530	-1.597029
F	-4.893890	2.647110	0.230507
O	4.329001	0.833739	1.120556
O	3.030785	0.857051	-0.791228
O	0.851703	-1.144251	0.047268
N	1.971674	-3.132889	0.115770
N	4.288814	-3.195465	0.559657
C	3.151411	0.398725	0.520345
C	4.245425	2.848477	-0.202063
C	4.396708	2.242430	1.184398
C	2.998237	2.266385	-0.849933
C	3.152464	-1.098463	0.477219
C	1.983738	-1.821048	0.206651
C	4.285956	-1.864482	0.645649
C	-0.327556	-1.885346	-0.220320
C	-1.495206	-0.946676	-0.285271
C	-2.558256	-1.257020	-1.126188
C	-1.587370	0.182952	0.518067
C	-3.784492	0.649655	-0.340829
C	-3.696681	-0.473065	-1.153692
C	-2.723004	0.977534	0.489946
C	3.129904	-3.755179	0.294477
C	-5.046681	1.455287	-0.351066
H	2.290542	0.766963	1.113082
H	4.171233	3.936192	-0.134143
H	5.123000	2.613799	-0.808411
H	3.607912	2.627569	1.848591
H	5.356211	2.494282	1.635845
H	2.922500	2.539667	-1.902233
H	2.098293	2.648311	-0.343633
H	-0.490769	-2.629834	0.565189
H	-0.225585	-2.437156	-1.158299
H	5.235638	-1.393507	0.864945
H	-2.498237	-2.125114	-1.771196
H	-0.771773	0.452964	1.174884
H	-4.507951	-0.738118	-1.818640
H	-2.770153	1.851360	1.124894
H	3.109293	-4.836476	0.216027

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.339372
F2	C24	1.338028
F3	C24	1.334921
O4	C9	1.391477
O4	C11	1.411761
O5	C12	1.410932
O5	C9	1.394574
O6	C14	1.328518
O6	C16	1.418265
N7	C14	1.315041
N7	C23	1.326905
N8	C15	1.333761
N8	C23	1.314029
C9	C13	1.497809
C9	H25	1.108166
C10	C11	1.520675
C10	H26	1.092356
C10	C12	1.521198
C10	H27	1.092186
C11	H29	1.089899
C11	H28	1.100765
C12	H31	1.100957
C12	H30	1.089841
C13	C14	1.400449
C13	C15	1.378390
C15	H34	1.082499
C16	C17	1.499575
C16	H32	1.094498
C16	H33	1.093022
C17	C18	1.390514
C17	C19	1.389210
C18	C21	1.382517
C18	H35	1.083155
C19	H36	1.081440
C19	C22	1.386296
C20	C21	1.388869
C20	C24	1.497421
C20	C22	1.387245
C21	H37	1.081928
C22	H38	1.081182
C23	H39	1.084335

Total SCF energy

	Value	Units
Total Energy	-1253.58333396	Eh
Nuclear Repulsion	2039.71681291	Eh
Electronic Energy	-3293.30014687	Eh
One Electron Energy	-5769.95334767	Eh
Two Electron Energy	2476.65320079	Eh
Potential Energy	-2502.34434162	Eh
Kinetic Energy	1248.76100766	Eh
Virial Ratio	2.00386169
Dispersion correction	-0.016337391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.48659	-36.13678	0.34981
y	0.67173	0.09552	0.76726
z	1.78352	-1.70881	0.07471
μ [Debye]			2.15174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.58333396	Eh
Final Single Point Energy	-1253.59967135
Nuclear Repulsion	2039.71681291	Eh
Dispersion correction	-0.016337391	Eh

Report data

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