Bifenazate_CONF21_gas

Title:	Bifenazate_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345010
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_CONF21_gas
O	2.207701	-1.481842	-0.459803
O	2.516841	2.610731	0.197386
O	1.822323	-3.157069	1.008888
N	2.119852	0.319821	1.454825
N	2.071367	-1.020314	1.707504
C	-1.304917	1.003538	0.181855
C	1.036365	0.921340	0.816285
C	-0.234956	0.375072	0.822824
C	-2.648401	0.394708	0.201259
C	1.246392	2.144757	0.156654
C	-1.076722	2.205015	-0.470478
C	0.191902	2.772749	-0.480243
C	1.948006	-2.316579	-1.600192
C	-3.164758	-0.168926	1.367333
C	-3.437017	0.372178	-0.948769
C	0.453701	-2.388116	-1.856875
C	2.704792	-1.692810	-2.755025
C	-4.429949	-0.734003	1.384626
C	-4.703409	-0.189812	-0.932437
C	-5.205812	-0.745550	0.234775
C	2.011296	-1.996629	0.748657
C	2.815471	3.802029	-0.480768
H	-0.401100	-0.577123	1.310122
H	-1.893125	2.726642	-0.951994
H	0.336627	3.716429	-0.988404
H	2.336815	-3.318812	-1.403386
H	3.023452	0.639879	1.143906
H	-2.578825	-0.140872	2.277610
H	-3.043532	0.779396	-1.871849
H	0.035491	-1.391271	-2.003419
H	0.258155	-2.975298	-2.754719
H	-0.073990	-2.864892	-1.031988
H	2.343333	-0.685392	-2.965262
H	2.568735	-2.293435	-3.654157
H	3.773656	-1.639056	-2.548641
H	1.910067	-1.306672	2.658806
H	-4.814765	-1.159424	2.302292
H	-5.296043	-0.201846	-1.837885
H	-6.194250	-1.185297	0.247932
H	2.613469	3.727731	-1.553959
H	3.878380	3.984363	-0.339163
H	2.259697	4.654640	-0.078524

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	1.328140
O1	C13	1.436911
O2	C10	1.353821
O2	C22	1.402948
O3	C21	1.204181
N4	C7	1.394096
N4	H27	1.007770
N4	N5	1.364610
N5	C21	1.369740
N5	H36	1.006476
C6	C11	1.386059
C6	C8	1.396649
C6	C9	1.475127
C7	C10	1.405693
C7	C8	1.383730
C8	H23	1.082469
C9	C14	1.394287
C9	C15	1.394628
C10	C12	1.382737
C11	H24	1.081881
C11	C12	1.389901
C12	H25	1.081529
C13	C16	1.517877
C13	H26	1.092875
C13	C17	1.515075
C14	H28	1.082917
C14	C18	1.385756
C15	H29	1.082928
C15	C19	1.385586
C16	H32	1.089133
C16	H30	1.090905
C16	H31	1.090479
C17	H33	1.090754
C17	H34	1.089817
C17	H35	1.089933
C18	C20	1.387175
C18	H37	1.082209
C19	C20	1.386953
C19	H38	1.082218
C20	H39	1.081924
C22	H41	1.087692
C22	H42	1.094363
C22	H40	1.094561

Total SCF energy

	Value	Units
Total Energy	-995.11596617	Eh
Nuclear Repulsion	1810.76514610	Eh
Electronic Energy	-2805.88111227	Eh
One Electron Energy	-4950.55081348	Eh
Two Electron Energy	2144.66970121	Eh
Potential Energy	-1985.95892591	Eh
Kinetic Energy	990.84295974	Eh
Virial Ratio	2.00431250
Dispersion correction	-0.019877358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.17464	-0.78019	0.39445
y	0.21367	0.93036	1.14404
z	-13.06565	12.28882	-0.77683
μ [Debye]			3.65514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11596617	Eh
Final Single Point Energy	-995.13584353
Nuclear Repulsion	1810.7651461	Eh
Dispersion correction	-0.019877358	Eh

Report data

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