Bifenazate_CONF15_gas

Title:	Bifenazate_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345018
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_CONF15_gas
O	2.080636	-1.502913	-0.285623
O	2.448134	2.644493	0.030105
O	1.614964	-3.027404	1.316482
N	2.003084	0.464428	1.458217
N	1.931563	-0.846629	1.830060
C	-1.387519	1.066946	0.062583
C	0.942107	1.016994	0.742993
C	-0.333398	0.481949	0.767698
C	-2.729544	0.455100	0.088789
C	1.174133	2.187355	0.000402
C	-1.138455	2.218558	-0.668211
C	0.134744	2.775953	-0.696368
C	1.887788	-2.448612	-1.350006
C	-2.886126	-0.929672	0.029002
C	-3.875940	1.245327	0.168006
C	1.468121	-1.637402	-2.559586
C	3.160853	-3.239628	-1.581628
C	-4.146441	-1.505207	0.047357
C	-5.137083	0.671417	0.182413
C	-5.278349	-0.707106	0.122777
C	1.853189	-1.901729	0.959778
C	2.765788	3.793495	-0.709837
H	-0.527087	-0.398441	1.366921
H	-1.927139	2.676280	-1.250332
H	0.300187	3.668004	-1.285148
H	1.083340	-3.133889	-1.071001
H	2.918264	0.746087	1.144940
H	-2.012008	-1.563968	-0.053859
H	-3.776948	2.320899	0.244509
H	2.251889	-0.941275	-2.861142
H	1.267548	-2.301235	-3.400441
H	0.563503	-1.063848	-2.356915
H	3.432878	-3.821185	-0.701940
H	3.991201	-2.579438	-1.836881
H	3.020754	-3.935681	-2.409219
H	1.719353	-1.041056	2.794707
H	-4.243911	-2.581739	-0.005081
H	-6.012555	1.303837	0.251337
H	-6.262536	-1.156212	0.135923
H	3.824679	3.984813	-0.550780
H	2.199951	4.668000	-0.374262
H	2.593041	3.654741	-1.781657

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	C13	1.436819
O1	C21	1.327332
O2	C10	1.353860
O2	C22	1.403077
O3	C21	1.204630
N4	N5	1.364644
N4	H27	1.007486
N4	C7	1.393753
N5	H36	1.006667
N5	C21	1.369952
C6	C8	1.396632
C6	C11	1.386471
C6	C9	1.475152
C7	C10	1.405355
C7	C8	1.383400
C8	H23	1.082437
C9	C14	1.394878
C9	C15	1.394617
C10	C12	1.382847
C11	C12	1.390150
C11	H24	1.081849
C12	H25	1.081568
C13	C16	1.515673
C13	C17	1.516591
C13	H26	1.092971
C14	C18	1.385630
C14	H28	1.083180
C15	H29	1.082824
C15	C19	1.385663
C16	H31	1.089927
C16	H30	1.090789
C16	H32	1.090125
C17	H35	1.090424
C17	H34	1.091092
C17	H33	1.089062
C18	C20	1.387036
C18	H37	1.082207
C19	H38	1.082200
C19	C20	1.387025
C20	H39	1.081893
C22	H41	1.094322
C22	H40	1.087728
C22	H42	1.094483

Total SCF energy

	Value	Units
Total Energy	-995.11621339	Eh
Nuclear Repulsion	1801.56005908	Eh
Electronic Energy	-2796.67627247	Eh
One Electron Energy	-4932.08583073	Eh
Two Electron Energy	2135.40955826	Eh
Potential Energy	-1985.95802951	Eh
Kinetic Energy	990.84181612	Eh
Virial Ratio	2.00431390
Dispersion correction	-0.019486362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.53389	-4.01844	0.51544
y	-1.77945	2.83500	1.05555
z	-12.85953	11.99924	-0.86029
μ [Debye]			3.70090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11621339	Eh
Final Single Point Energy	-995.13569975
Nuclear Repulsion	1801.56005908	Eh
Dispersion correction	-0.019486362	Eh

Report data

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