Bifenazate_CONF43_gas

Title:	Bifenazate_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344972
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_CONF43_gas
O	2.110629	-1.445092	-0.369526
O	2.474524	2.599469	0.345902
O	1.710597	-3.159191	1.048690
N	2.002175	0.308448	1.575426
N	1.939723	-1.036477	1.801798
C	-1.356063	1.023453	0.148698
C	0.952006	0.922441	0.893690
C	-0.321552	0.384474	0.835839
C	-2.700109	0.417924	0.092900
C	1.201823	2.146473	0.249690
C	-1.089937	2.228910	-0.482174
C	0.181580	2.787429	-0.429039
C	1.868381	-2.242056	-1.539564
C	-3.272958	-0.167630	1.221184
C	-3.430829	0.415740	-1.095001
C	1.404626	-1.274073	-2.609860
C	3.124035	-2.999937	-1.924815
C	-4.535234	-0.736648	1.164481
C	-4.694679	-0.149192	-1.152426
C	-5.252445	-0.729198	-0.022823
C	1.902760	-1.992279	0.821542
C	2.816745	3.780217	-0.330824
H	-0.515924	-0.570294	1.307775
H	-1.879250	2.759501	-0.997914
H	0.356354	3.732858	-0.924433
H	1.069974	-2.955562	-1.320940
H	2.918910	0.627428	1.303785
H	-2.733234	-0.155356	2.159938
H	-2.993280	0.840517	-1.989975
H	1.162186	-1.817284	-3.523348
H	0.514567	-0.732188	-2.289952
H	2.180831	-0.545408	-2.848165
H	3.423122	-3.694514	-1.141341
H	3.950842	-2.315748	-2.122250
H	2.945438	-3.578914	-2.831598
H	1.759569	-1.339767	2.744230
H	-4.963655	-1.180375	2.053775
H	-5.241323	-0.146329	-2.086502
H	-6.238156	-1.172984	-0.067471
H	2.259112	4.644640	0.042491
H	2.654220	3.698436	-1.410144
H	3.876142	3.948255	-0.150392

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	1.327127
O1	C13	1.436254
O2	C10	1.354337
O2	C22	1.403296
O3	C21	1.204245
N4	N5	1.365272
N4	H27	1.007939
N4	C7	1.394491
N5	C21	1.369608
N5	H36	1.006289
C6	C8	1.396664
C6	C9	1.475208
C6	C11	1.386344
C7	C8	1.383729
C7	C10	1.405489
C8	H23	1.082629
C9	C15	1.394656
C9	C14	1.394293
C10	C12	1.382893
C11	C12	1.389792
C11	H24	1.081910
C12	H25	1.081572
C13	C16	1.515781
C13	C17	1.516400
C13	H26	1.092859
C14	C18	1.385762
C14	H28	1.082918
C15	H29	1.082988
C15	C19	1.385555
C16	H30	1.090099
C16	H32	1.090979
C16	H31	1.090039
C17	H33	1.088909
C17	H35	1.090581
C17	H34	1.091194
C18	H37	1.082258
C18	C20	1.387133
C19	H38	1.082278
C19	C20	1.386908
C20	H39	1.081927
C22	H40	1.094324
C22	H42	1.087711
C22	H41	1.094547

Total SCF energy

	Value	Units
Total Energy	-995.11561666	Eh
Nuclear Repulsion	1803.74918471	Eh
Electronic Energy	-2798.86480136	Eh
One Electron Energy	-4936.50925282	Eh
Two Electron Energy	2137.64445146	Eh
Potential Energy	-1985.95993284	Eh
Kinetic Energy	990.84431619	Eh
Virial Ratio	2.00431077
Dispersion correction	-0.019533294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.22268	-3.76552	0.45716
y	-0.21579	1.35558	1.13979
z	-13.15935	12.41885	-0.74050
μ [Debye]			3.64504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11561666	Eh
Final Single Point Energy	-995.13514995
Nuclear Repulsion	1803.74918471	Eh
Dispersion correction	-0.019533294	Eh

Report data

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