Bifenazate_CONF259_gas

Title:	Bifenazate_CONF259_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345004
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_CONF259_gas
O	2.332694	-1.920137	-0.157777
O	2.373675	2.945618	-0.306877
O	1.786255	-2.751042	1.868447
N	2.178990	0.527431	0.744849
N	2.112204	-0.537615	1.583081
C	-1.378675	1.194180	-0.060086
C	1.021766	1.151047	0.310798
C	-0.225805	0.556605	0.405002
C	-2.687606	0.521803	0.044376
C	1.120807	2.431958	-0.264142
C	-1.260328	2.455349	-0.622095
C	-0.016488	3.070266	-0.720615
C	2.192576	-3.205813	-0.781853
C	-3.832814	1.232437	0.402730
C	-2.811512	-0.843753	-0.212251
C	0.733909	-3.457222	-1.120030
C	3.075764	-3.178595	-2.012334
C	-5.061441	0.599162	0.502005
C	-4.038508	-1.479017	-0.109842
C	-5.169676	-0.760004	0.247415
C	2.050960	-1.833056	1.134296
C	2.548200	4.235912	-0.831376
H	-0.319813	-0.413721	0.875033
H	-2.131805	2.961162	-1.016075
H	0.044531	4.052474	-1.169489
H	2.545459	-3.978619	-0.094853
H	3.012565	1.083151	0.820052
H	-3.754638	2.287798	0.632553
H	-1.940294	-1.410345	-0.517849
H	0.117479	-3.503020	-0.222548
H	0.346501	-2.674294	-1.774507
H	0.629172	-4.410992	-1.638069
H	3.027646	-4.140315	-2.523076
H	4.116911	-2.991570	-1.749985
H	2.755939	-2.408220	-2.715157
H	1.752243	-0.397040	2.518145
H	-5.936052	1.167684	0.790346
H	-4.112385	-2.538411	-0.318343
H	-6.128117	-1.255594	0.327686
H	2.249242	4.296212	-1.882244
H	3.609789	4.462097	-0.760097
H	1.991482	4.989234	-0.265199

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	1.325296
O1	C13	1.435990
O2	C22	1.403715
O2	C10	1.354751
O3	C21	1.204884
N4	H27	1.004653
N4	C7	1.384364
N4	N5	1.356988
N5	H36	1.011770
N5	C21	1.372343
C6	C9	1.475230
C6	C11	1.385788
C6	C8	1.397111
C7	C10	1.407515
C7	C8	1.385160
C8	H23	1.082266
C9	C14	1.394604
C9	C15	1.394974
C10	C12	1.381754
C11	C12	1.391031
C11	H24	1.081915
C12	H25	1.081639
C13	C16	1.518315
C13	C17	1.514875
C13	H26	1.092577
C14	H28	1.082921
C14	C18	1.385791
C15	C19	1.385484
C15	H29	1.083253
C16	H30	1.089751
C16	H31	1.091513
C16	H32	1.090418
C17	H33	1.089990
C17	H34	1.089859
C17	H35	1.090746
C18	H37	1.082267
C18	C20	1.387034
C19	C20	1.387139
C19	H38	1.082241
C20	H39	1.081971
C22	H42	1.094525
C22	H41	1.087755
C22	H40	1.094228

Total SCF energy

	Value	Units
Total Energy	-995.11478608	Eh
Nuclear Repulsion	1775.15693629	Eh
Electronic Energy	-2770.27172238	Eh
One Electron Energy	-4879.28747284	Eh
Two Electron Energy	2109.01575047	Eh
Potential Energy	-1985.95264955	Eh
Kinetic Energy	990.83786346	Eh
Virial Ratio	2.00431647
Dispersion correction	-0.018619274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.82593	-1.40836	0.41757
y	-4.53185	5.65373	1.12189
z	-9.98965	9.29111	-0.69854
μ [Debye]			3.52290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11478608	Eh
Final Single Point Energy	-995.13340536
Nuclear Repulsion	1775.15693629	Eh
Dispersion correction	-0.018619274	Eh

Report data

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