Benzpyrimoxan_CONF54_gas

Title:	Benzpyrimoxan_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352242
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_CONF54_gas
F	-5.924581	1.243794	0.299475
F	-5.313763	1.471325	-1.751519
F	-4.575732	2.826775	-0.258297
O	4.362844	0.881509	0.692782
O	2.639808	0.786650	-0.844161
O	0.815886	-1.235112	0.373755
N	1.989667	-3.193805	0.394674
N	4.348821	-3.172740	0.482369
C	3.093611	0.385678	0.415025
C	3.885080	2.836934	-0.630233
C	4.389621	2.292355	0.696619
C	2.542561	2.191862	-0.937911
C	3.146762	-1.112067	0.436828
C	1.975109	-1.878977	0.395861
C	4.316947	-1.838875	0.483623
C	-0.376948	-1.995528	0.272678
C	-1.522274	-1.041898	0.110386
C	-1.412585	0.096981	-0.683993
C	-2.736047	-1.319101	0.720459
C	-3.716541	0.640743	-0.251868
C	-2.500817	0.930391	-0.863421
C	-3.831756	-0.489285	0.540431
C	3.182264	-3.775356	0.433761
C	-4.886924	1.544981	-0.485311
H	2.385843	0.751565	1.184719
H	3.784993	3.923407	-0.580873
H	4.599124	2.604976	-1.423145
H	3.771197	2.679420	1.520650
H	5.419673	2.589908	0.892464
H	2.208505	2.420681	-1.950093
H	1.776727	2.568691	-0.242666
H	-0.512576	-2.620346	1.159528
H	-0.319211	-2.672222	-0.585071
H	5.273532	-1.334330	0.527800
H	-0.470308	0.336608	-1.159380
H	-2.834500	-2.193435	1.351919
H	-2.395553	1.810472	-1.484588
H	-4.764124	-0.729982	1.030733
H	3.185690	-4.859673	0.428452

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	1.335416
F2	C24	1.338245
F3	C24	1.338421
O4	C11	1.411105
O4	C9	1.390665
O5	C12	1.411689
O5	C9	1.397235
O6	C14	1.326216
O6	C16	1.418204
N7	C14	1.314909
N7	C23	1.327410
N8	C15	1.334246
N8	C23	1.313912
C9	C13	1.498846
C9	H25	1.107808
C10	H26	1.092189
C10	H27	1.091958
C10	C12	1.520901
C10	C11	1.520416
C11	H29	1.089908
C11	H28	1.100588
C12	H30	1.090167
C12	H31	1.100849
C13	C14	1.400928
C13	C15	1.378322
C15	H34	1.082392
C16	H33	1.094067
C16	C17	1.499173
C16	H32	1.093296
C17	C18	1.392880
C17	C19	1.386461
C18	H35	1.082266
C18	C21	1.382395
C19	C22	1.386212
C19	H36	1.083003
C20	C24	1.497310
C20	C21	1.391358
C20	C22	1.384910
C21	H37	1.082345
C22	H38	1.080574
C23	H39	1.084335

Total SCF energy

	Value	Units
Total Energy	-1253.58411742	Eh
Nuclear Repulsion	2053.08512928	Eh
Electronic Energy	-3306.66924670	Eh
One Electron Energy	-5796.71240865	Eh
Two Electron Energy	2490.04316195	Eh
Potential Energy	-2502.35160459	Eh
Kinetic Energy	1248.76748718	Eh
Virial Ratio	2.00385711
Dispersion correction	-0.016801327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.56170	-34.26413	0.29758
y	-0.14557	0.85978	0.71420
z	2.49300	-2.24981	0.24319
μ [Debye]			2.06149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.58411742	Eh
Final Single Point Energy	-1253.60091875
Nuclear Repulsion	2053.08512928	Eh
Dispersion correction	-0.016801327	Eh

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