Bifenazate_CONF335_gas

Title:	Bifenazate_CONF335_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344988
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_CONF335_gas
O	2.210121	-2.531347	0.998751
O	2.189262	3.299074	-0.809085
O	2.518761	-1.673844	-1.070198
N	2.249797	0.811317	0.084519
N	2.340000	-0.345540	0.782236
C	-1.408156	1.337337	-0.173581
C	1.019126	1.396695	-0.145707
C	-0.174930	0.732319	0.079951
C	-2.657882	0.592880	0.070576
C	0.979287	2.716416	-0.635100
C	-1.427516	2.633984	-0.660084
C	-0.238067	3.318811	-0.888346
C	2.168156	-3.876973	0.499298
C	-3.747794	1.207892	0.685211
C	-2.778120	-0.745043	-0.304742
C	2.512343	-4.774107	1.671319
C	0.798426	-4.181075	-0.080600
C	-4.920748	0.507873	0.918438
C	-3.950139	-1.446283	-0.071336
C	-5.026727	-0.822965	0.542405
C	2.363088	-1.543512	0.110597
C	2.234976	4.610648	-1.305154
H	-0.159756	-0.273590	0.478503
H	-2.367847	3.114790	-0.894503
H	-0.283683	4.327387	-1.276230
H	2.924651	-3.988431	-0.281755
H	3.067102	1.394762	0.089692
H	-3.665120	2.238633	1.006685
H	-1.952858	-1.233103	-0.808699
H	1.774682	-4.686634	2.470203
H	2.531174	-5.814494	1.347240
H	3.493003	-4.535187	2.082039
H	0.017608	-4.047263	0.670052
H	0.760643	-5.216599	-0.420426
H	0.575636	-3.546460	-0.936701
H	2.056477	-0.346166	1.753258
H	-5.752265	1.001872	1.404123
H	-4.025891	-2.480975	-0.379560
H	-5.942389	-1.369818	0.724776
H	1.795084	4.687288	-2.304236
H	3.285640	4.885233	-1.367106
H	1.727374	5.319873	-0.643537

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	1.337174
O1	C13	1.435940
O2	C22	1.402997
O2	C10	1.354179
O3	C21	1.198122
N4	N5	1.353981
N4	H27	1.004202
N4	C7	1.382108
N5	C21	1.373597
N5	H36	1.011568
C6	C9	1.475006
C6	C11	1.385046
C6	C8	1.396843
C7	C10	1.408104
C7	C8	1.384950
C8	H23	1.082094
C9	C14	1.394247
C9	C15	1.394761
C10	C12	1.381653
C11	H24	1.081827
C11	C12	1.391359
C12	H25	1.081555
C13	C17	1.518196
C13	H26	1.093047
C13	C16	1.515568
C14	C18	1.385728
C14	H28	1.082870
C15	C19	1.385585
C15	H29	1.083159
C16	H31	1.089856
C16	H32	1.089710
C16	H30	1.090876
C17	H35	1.088706
C17	H34	1.090513
C17	H33	1.091357
C18	H37	1.082287
C18	C20	1.386998
C19	C20	1.387172
C19	H38	1.082279
C20	H39	1.082009
C22	H42	1.094713
C22	H41	1.087718
C22	H40	1.094323

Total SCF energy

	Value	Units
Total Energy	-995.11492206	Eh
Nuclear Repulsion	1748.75056896	Eh
Electronic Energy	-2743.86549102	Eh
One Electron Energy	-4826.61419316	Eh
Two Electron Energy	2082.74870215	Eh
Potential Energy	-1985.95251955	Eh
Kinetic Energy	990.83759750	Eh
Virial Ratio	2.00431688
Dispersion correction	-0.017690091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23113	0.39382	0.16270
y	-10.01220	10.44473	0.43253
z	2.25273	-1.47278	0.77995
μ [Debye]			2.30432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11492206	Eh
Final Single Point Energy	-995.13261215
Nuclear Repulsion	1748.75056896	Eh
Dispersion correction	-0.017690091	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License