Benzpyrimoxan_CONF1_gas

Title:	Benzpyrimoxan_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352265
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_CONF1_gas
F	-5.343914	1.624127	-0.342978
F	-4.304866	1.658613	1.535899
F	-5.434034	-0.082736	0.958774
O	2.555719	1.420571	-0.049389
O	4.576083	0.464288	0.537739
O	1.273529	-0.892167	-1.569421
N	0.894778	-2.456742	0.054398
N	2.266330	-2.554307	1.972563
C	3.402708	0.316251	-0.193892
C	4.465945	2.854166	0.237071
C	3.162647	2.610995	-0.506293
C	5.316100	1.597637	0.137052
C	2.668706	-0.890478	0.309605
C	1.588491	-1.435115	-0.394419
C	2.957891	-1.515016	1.505631
C	0.047946	-1.276714	-2.170244
C	-1.148015	-0.724537	-1.441905
C	-2.355312	-1.410639	-1.472908
C	-1.080629	0.485831	-0.762502
C	-3.404453	0.306480	-0.163467
C	-3.479563	-0.900316	-0.846791
C	-2.199162	0.994621	-0.123834
C	1.267648	-2.964236	1.221211
C	-4.621302	0.875156	0.500503
H	3.656622	0.195804	-1.264844
H	4.997276	3.707274	-0.190725
H	4.259333	3.083459	1.284729
H	3.353594	2.551712	-1.588829
H	2.446073	3.415986	-0.342718
H	6.192658	1.648129	0.782658
H	5.672814	1.469544	-0.896118
H	-0.024852	-2.363044	-2.254149
H	0.097556	-0.862128	-3.178535
H	3.779253	-1.167800	2.119348
H	-2.418797	-2.366145	-1.979153
H	-0.146681	1.030109	-0.705140
H	-4.404069	-1.460738	-0.879832
H	-2.117089	1.930277	0.411914
H	0.686198	-3.802982	1.587381

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	1.339622
F2	C24	1.336406
F3	C24	1.337200
O4	C11	1.412173
O4	C9	1.399212
O5	C9	1.390686
O5	C12	1.411614
O6	C14	1.332150
O6	C16	1.418069
N7	C23	1.325909
N7	C14	1.313924
N8	C23	1.315271
N8	C15	1.332820
C9	C13	1.499488
C9	H25	1.107212
C10	H26	1.092298
C10	C12	1.520405
C10	H27	1.092177
C10	C11	1.519970
C11	H28	1.100845
C11	H29	1.090067
C12	H30	1.089821
C12	H31	1.100497
C13	C15	1.379911
C13	C14	1.399694
C15	H34	1.082517
C16	C17	1.505224
C16	H33	1.091326
C16	H32	1.091995
C17	C19	1.389647
C17	C18	1.388979
C18	C21	1.384338
C18	H35	1.083193
C19	C22	1.384875
C19	H36	1.082491
C20	C22	1.388465
C20	C24	1.498322
C20	C21	1.388859
C21	H37	1.081608
C22	H38	1.081302
C23	H39	1.084278

Total SCF energy

	Value	Units
Total Energy	-1253.58371982	Eh
Nuclear Repulsion	2098.18612591	Eh
Electronic Energy	-3351.76984574	Eh
One Electron Energy	-5887.32415282	Eh
Two Electron Energy	2535.55430708	Eh
Potential Energy	-2502.33167957	Eh
Kinetic Energy	1248.74795974	Eh
Virial Ratio	2.00387249
Dispersion correction	-0.017855446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.61720	-37.22389	1.39330
y	3.57732	-2.90849	0.66883
z	-8.48030	7.10784	-1.37246
μ [Debye]			5.25376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.58371982	Eh
Final Single Point Energy	-1253.60157527
Nuclear Repulsion	2098.18612591	Eh
Dispersion correction	-0.017855446	Eh

Report data

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