Bifenazate_CONF257_gas

Title:	Bifenazate_CONF257_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345006
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Bifenazate_CONF257_gas
O	2.276612	-1.898955	-0.074967
O	2.389802	2.868869	-0.438900
O	1.817632	-2.719329	1.977267
N	2.159910	0.555923	0.818713
N	2.101858	-0.503562	1.659017
C	-1.378947	1.173088	-0.084626
C	1.016322	1.142730	0.315237
C	-0.237318	0.568198	0.446981
C	-2.695037	0.523880	0.066164
C	1.131975	2.369317	-0.366853
C	-1.244743	2.377889	-0.755443
C	0.005755	2.971958	-0.893240
C	2.141357	-3.193502	-0.682041
C	-2.834057	-0.854755	-0.093074
C	-3.831689	1.271266	0.372984
C	0.675238	-3.502141	-0.928512
C	2.943628	-3.143290	-1.966468
C	-4.068261	-1.467187	0.053046
C	-5.067311	0.660477	0.516569
C	-5.191028	-0.711904	0.358386
C	2.042456	-1.804573	1.226081
C	2.581832	4.104392	-1.075467
H	-0.345285	-0.356542	0.998704
H	-2.107786	2.853020	-1.202556
H	0.080846	3.909668	-1.427107
H	2.564949	-3.948121	-0.014344
H	3.024175	1.065933	0.796250
H	-1.968934	-1.451423	-0.355767
H	-3.740767	2.339321	0.526801
H	0.118730	-3.573901	0.005237
H	0.216873	-2.735308	-1.555684
H	0.577695	-4.458917	-1.442664
H	3.991928	-2.917603	-1.772185
H	2.551899	-2.389640	-2.650711
H	2.897504	-4.109704	-2.468421
H	1.791899	-0.354004	2.609912
H	-4.154344	-2.537756	-0.080127
H	-5.935048	1.258076	0.764037
H	-6.154988	-1.189534	0.473670
H	2.026009	4.910560	-0.585996
H	2.294847	4.072928	-2.131207
H	3.644684	4.327359	-1.012508

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C21	1.325316
O1	C13	1.436205
O2	C10	1.355312
O2	C22	1.403072
O3	C21	1.204826
N4	H27	1.003777
N4	C7	1.380443
N4	N5	1.353510
N5	H36	1.011258
N5	C21	1.372440
C6	C9	1.475229
C6	C11	1.385479
C6	C8	1.397074
C7	C10	1.408239
C7	C8	1.385300
C8	H23	1.082220
C9	C15	1.394526
C9	C14	1.394746
C10	C12	1.381532
C11	C12	1.391277
C11	H24	1.081898
C12	H25	1.081644
C13	C16	1.518391
C13	C17	1.515227
C13	H26	1.093023
C14	H28	1.083263
C14	C18	1.385526
C15	H29	1.082898
C15	C19	1.385800
C16	H30	1.089375
C16	H31	1.091548
C16	H32	1.090544
C17	H35	1.089973
C17	H33	1.089777
C17	H34	1.090701
C18	C20	1.387188
C18	H37	1.082249
C19	H38	1.082281
C19	C20	1.386996
C20	H39	1.081961
C22	H42	1.087811
C22	H40	1.094727
C22	H41	1.094503

Total SCF energy

	Value	Units
Total Energy	-995.11471318	Eh
Nuclear Repulsion	1778.16099378	Eh
Electronic Energy	-2773.27570696	Eh
One Electron Energy	-4885.32086569	Eh
Two Electron Energy	2112.04515873	Eh
Potential Energy	-1985.94768278	Eh
Kinetic Energy	990.83296960	Eh
Virial Ratio	2.00432136
Dispersion correction	-0.018720837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.62561	-1.15355	0.47207
y	-4.81361	5.85645	1.04284
z	-10.18882	9.41549	-0.77333
μ [Debye]			3.51137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11471318	Eh
Final Single Point Energy	-995.13343402
Nuclear Repulsion	1778.16099378	Eh
Dispersion correction	-0.018720837	Eh

Report data

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