Bifenazate_0b

Title:	Bifenazate_0b
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285437
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H21N2O3
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

43
Bifenazate_0b
C	3.162354	-3.223644	0.299100
O	2.658734	-2.114461	-0.426327
C	1.344764	-1.807964	-0.300388
C	0.448521	-2.426513	0.556036
C	-0.868506	-1.988891	0.620417
C	-1.323339	-0.942135	-0.171433
C	-0.418509	-0.343782	-1.048703
C	0.896469	-0.756352	-1.105535
N	1.842299	-0.128603	-1.965316
N	1.815006	1.258376	-1.950568
C	1.913456	1.966691	-0.848101
O	1.631218	3.235325	-0.951282
O	2.280777	1.381808	0.223571
C	1.965625	1.891021	1.587363
C	0.481782	1.733213	1.824195
C	2.833126	1.068381	2.505275
C	-2.722325	-0.458129	-0.090156
C	-3.346447	-0.305310	1.146345
C	-4.650466	0.156005	1.227947
C	-5.350743	0.471941	0.073611
C	-4.740362	0.321041	-1.162433
C	-3.436404	-0.140083	-1.243592
H	4.210563	-3.310862	0.029789
H	2.638505	-4.140221	0.022082
H	3.076247	-3.060964	1.375951
H	0.765184	-3.251410	1.178164
H	-1.556836	-2.493647	1.285670
H	-0.751299	0.473758	-1.677663
H	2.779041	-0.477283	-1.812428
H	1.588351	1.733006	-2.811657
H	2.281849	2.938920	1.619982
H	0.199093	0.682791	1.749975
H	-0.121271	2.303374	1.116598
H	0.244681	2.089919	2.825987
H	2.556707	0.016595	2.435069
H	2.680254	1.400192	3.531323
H	3.887677	1.178916	2.260158
H	-2.802821	-0.538172	2.054486
H	-5.120304	0.271188	2.196229
H	-6.370280	0.829068	0.136613
H	-5.285879	0.551347	-2.068445
H	-2.979611	-0.284694	-2.215464
H	1.831182	3.734323	-0.152076

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	O2	1.417803
C1	H25	1.092468
C1	H24	1.091453
C1	H23	1.085761
O2	C3	1.355108
C3	C8	1.398255
C3	C4	1.385394
C4	C5	1.389323
C4	H26	1.080636
C5	C6	1.389100
C5	H27	1.082191
C6	C17	1.482575
C6	C7	1.395115
C7	C8	1.379352
C7	H28	1.083841
C8	N9	1.424039
N9	N10	1.387326
N9	H29	1.011157
N10	C11	1.314091
N10	H30	1.009020
C11	O12	1.303740
C11	O13	1.274949
O12	H43	0.963180
O13	C14	1.489479
C14	C15	1.510888
C14	C16	1.507268
C14	H31	1.095059
C15	H33	1.090619
C15	H32	1.090325
C15	H34	1.089515
C16	H35	1.089766
C16	H36	1.089148
C16	H37	1.088291
C17	C18	1.393491
C17	C22	1.393369
C18	C19	1.385618
C18	H38	1.083732
C19	C20	1.386613
C19	H39	1.082398
C20	C21	1.386773
C20	H40	1.082111
C21	C22	1.385471
C21	H41	1.082353
C22	H42	1.083562

Total SCF energy

	Value	Units
Total Energy	-995.46157103	Eh
Nuclear Repulsion	1848.76661051	Eh
Electronic Energy	-2844.22818155	Eh
One Electron Energy	-5005.74662716	Eh
Two Electron Energy	2161.51844561	Eh
Potential Energy	-1985.85634718	Eh
Kinetic Energy	990.39477615	Eh
Virial Ratio	2.00511593
Dispersion correction	-0.022478491	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.01341	-1.06403	2.94937
y	0.71174	1.61745	2.32919
z	13.12767	-12.42755	0.70012
μ [Debye]			9.71689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.46157103	Eh
Final Single Point Energy	-995.4872451
Nuclear Repulsion	1848.76661051	Eh
Zero point vibrational energy	0.36330052	Eh
Dispersion correction	-0.022478491	Eh


Total enthalpy	-995.10186295	Eh
Final Gibbs free energy	-995.17131889	Eh

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