Bifenazate_CONF266_gas

Title:	Bifenazate_CONF266_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345002
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_CONF266_gas
O	2.480513	-1.887974	0.473470
O	2.301509	2.920632	-0.332074
O	1.779774	-3.113134	-1.288620
N	2.062180	0.340716	-0.844315
N	1.956253	-0.872554	-1.445744
C	-1.474938	1.213305	-0.142368
C	0.917114	1.056086	-0.530201
C	-0.337830	0.472940	-0.477347
C	-2.798446	0.563119	-0.095211
C	1.042737	2.428665	-0.241991
C	-1.330537	2.561766	0.141867
C	-0.078394	3.165392	0.089426
C	2.573957	-3.050485	1.311538
C	-3.929448	1.212210	-0.589592
C	-2.952909	-0.715324	0.440421
C	3.605854	-2.725380	2.372430
C	1.214610	-3.376421	1.902758
C	-5.174540	0.606099	-0.547120
C	-4.197003	-1.324068	0.480661
C	-5.313974	-0.665991	-0.012223
C	2.048154	-2.060113	-0.767463
C	2.506301	4.285587	-0.078962
H	-0.448499	-0.574691	-0.725145
H	-2.188510	3.152487	0.433641
H	0.002356	4.218722	0.321648
H	2.920147	-3.896186	0.712369
H	2.877565	0.871274	-1.099577
H	-3.828264	2.193198	-1.036560
H	-2.093328	-1.229704	0.852057
H	3.297540	-1.874227	2.980400
H	3.737719	-3.581331	3.033913
H	4.573381	-2.495266	1.927147
H	0.826248	-2.532974	2.475517
H	1.296427	-4.230465	2.575687
H	0.494653	-3.636848	1.128109
H	1.526824	-0.932155	-2.359891
H	-6.037180	1.125414	-0.943845
H	-4.294852	-2.314212	0.906245
H	-6.285277	-1.141552	0.019182
H	2.227723	4.560653	0.943039
H	1.952008	4.922487	-0.775801
H	3.569929	4.471712	-0.209447

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	1.436148
O1	C21	1.325323
O2	C10	1.354494
O2	C22	1.403249
O3	C21	1.205191
N4	H27	1.005735
N4	N5	1.358294
N4	C7	1.386217
N5	H36	1.011744
N5	C21	1.370696
C6	C9	1.475344
C6	C11	1.385636
C6	C8	1.397629
C7	C10	1.408126
C7	C8	1.384824
C8	H23	1.082212
C9	C14	1.394596
C9	C15	1.394696
C10	C12	1.381861
C11	C12	1.391034
C11	H24	1.081758
C12	H25	1.081643
C13	C17	1.517761
C13	H26	1.092731
C13	C16	1.515255
C14	H28	1.082754
C14	C18	1.385434
C15	C19	1.385626
C15	H29	1.083010
C16	H30	1.090480
C16	H31	1.089771
C16	H32	1.089650
C17	H34	1.090375
C17	H35	1.089147
C17	H33	1.091000
C18	H37	1.082232
C18	C20	1.387000
C19	H38	1.082165
C19	C20	1.386948
C20	H39	1.081931
C22	H41	1.094745
C22	H42	1.087646
C22	H40	1.094419

Total SCF energy

	Value	Units
Total Energy	-995.11504445	Eh
Nuclear Repulsion	1758.92541667	Eh
Electronic Energy	-2754.04046112	Eh
One Electron Energy	-4846.85090548	Eh
Two Electron Energy	2092.81044436	Eh
Potential Energy	-1985.95109245	Eh
Kinetic Energy	990.83604800	Eh
Virial Ratio	2.00431857
Dispersion correction	-0.017814679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.92011	-3.43873	0.48138
y	-2.78455	4.02697	1.24242
z	10.44350	-10.02881	0.41469
μ [Debye]			3.54697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11504445	Eh
Final Single Point Energy	-995.13285913
Nuclear Repulsion	1758.92541667	Eh
Dispersion correction	-0.017814679	Eh

Report data

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