Bifenazate_CONF302_gas

Title:	Bifenazate_CONF302_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344993
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_CONF302_gas
O	2.529294	-1.886254	0.513778
O	2.284749	2.939048	-0.415396
O	1.904764	-3.125916	-1.267544
N	2.067869	0.337010	-0.807762
N	1.973482	-0.880513	-1.401490
C	-1.478782	1.212076	-0.156642
C	0.914040	1.058394	-0.539281
C	-0.336094	0.467023	-0.460411
C	-2.801737	0.561539	-0.092443
C	1.029543	2.441739	-0.305645
C	-1.343837	2.572112	0.074066
C	-0.096622	3.182808	-0.002144
C	2.699421	-3.054314	1.333219
C	-3.174187	-0.404259	-1.027160
C	-3.719438	0.907284	0.899276
C	3.689508	-2.670016	2.414322
C	1.363341	-3.497088	1.900705
C	-4.423815	-1.000808	-0.975449
C	-4.970294	0.313708	0.950749
C	-5.329059	-0.642648	0.012414
C	2.117223	-2.066800	-0.732620
C	2.482468	4.312361	-0.205166
H	-0.427562	-0.601387	-0.607409
H	-2.215439	3.178594	0.280987
H	-0.026880	4.248799	0.167368
H	3.118543	-3.858881	0.723790
H	2.882673	0.868832	-1.063286
H	-2.487273	-0.673357	-1.819797
H	-3.440409	1.633018	1.652786
H	3.306954	-1.857956	3.033770
H	3.879719	-3.525596	3.062134
H	4.641843	-2.355709	1.987855
H	1.505158	-4.357265	2.555848
H	0.671953	-3.794124	1.113544
H	0.904285	-2.699976	2.487267
H	1.576827	-0.949861	-2.329167
H	-4.694228	-1.742390	-1.715822
H	-5.664469	0.593333	1.732570
H	-6.305247	-1.107585	0.052160
H	3.546408	4.498349	-0.333500
H	2.194714	4.619226	0.805077
H	1.931623	4.923793	-0.926942

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	1.436938
O1	C21	1.325107
O2	C10	1.354586
O2	C22	1.403310
O3	C21	1.205408
N4	N5	1.357860
N4	H27	1.005998
N4	C7	1.387011
N5	H36	1.011301
N5	C21	1.369425
C6	C8	1.397539
C6	C11	1.386050
C6	C9	1.475646
C7	C10	1.407683
C7	C8	1.385199
C8	H23	1.082347
C9	C15	1.394712
C9	C14	1.394697
C10	C12	1.381862
C11	C12	1.390792
C11	H24	1.081816
C12	H25	1.081635
C13	C17	1.517629
C13	H26	1.092884
C13	C16	1.515500
C14	H28	1.082838
C14	C18	1.385682
C15	H29	1.082739
C15	C19	1.385504
C16	H30	1.090644
C16	H31	1.089889
C16	H32	1.089773
C17	H33	1.090518
C17	H34	1.088977
C17	H35	1.090951
C18	C20	1.386946
C18	H37	1.082229
C19	C20	1.387012
C19	H38	1.082272
C20	H39	1.081984
C22	H40	1.087672
C22	H41	1.094331
C22	H42	1.094641

Total SCF energy

	Value	Units
Total Energy	-995.11494336	Eh
Nuclear Repulsion	1751.52795712	Eh
Electronic Energy	-2746.64290047	Eh
One Electron Energy	-4832.11524724	Eh
Two Electron Energy	2085.47234677	Eh
Potential Energy	-1985.94891055	Eh
Kinetic Energy	990.83396719	Eh
Virial Ratio	2.00432058
Dispersion correction	-0.017465036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.19459	-3.73614	0.45845
y	-2.84797	4.10486	1.25689
z	10.25972	-9.87136	0.38837
μ [Debye]			3.54101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11494336	Eh
Final Single Point Energy	-995.13240839
Nuclear Repulsion	1751.52795712	Eh
Dispersion correction	-0.017465036	Eh

Report data

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