Bifenazate_CONF45_gas

Title:	Bifenazate_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344971
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_CONF45_gas
O	2.102229	-1.392078	0.421050
O	2.402692	2.622525	-0.263081
O	1.804718	-3.130398	-0.992642
N	1.987611	0.343654	-1.538809
N	1.954907	-1.004315	-1.755525
C	-1.409478	0.993914	-0.177325
C	0.915043	0.936025	-0.871645
C	-0.352097	0.381370	-0.852957
C	-2.746029	0.369927	-0.166809
C	1.134600	2.151065	-0.201175
C	-1.172619	2.189585	0.483370
C	0.092108	2.765630	0.468260
C	1.928340	-2.204764	1.592029
C	-3.282426	-0.196677	-1.322363
C	-3.504511	0.328371	1.002781
C	3.241791	-2.864013	1.966798
C	1.403330	-1.274888	2.668055
C	-4.536385	-0.786109	-1.309812
C	-4.760123	-0.257387	1.016185
C	-5.281384	-0.818552	-0.140118
C	1.941366	-1.954867	-0.770165
C	2.718518	3.790199	0.448295
H	-0.521766	-0.567368	-1.345853
H	-1.979764	2.699344	0.992497
H	0.244116	3.703109	0.985724
H	1.184401	-2.976459	1.379450
H	2.892672	0.679881	-1.248560
H	-2.720369	-0.153867	-2.247007
H	-3.094729	0.738396	1.917552
H	4.014172	-2.117854	2.159924
H	3.115740	-3.456723	2.873472
H	3.588872	-3.531970	1.179803
H	2.125299	-0.490796	2.900667
H	1.210600	-1.835944	3.582536
H	0.472512	-0.800176	2.357561
H	1.811456	-1.319682	-2.700080
H	-4.936434	-1.214937	-2.219353
H	-5.328633	-0.285714	1.936669
H	-6.260337	-1.279011	-0.129652
H	3.779420	3.973467	0.293050
H	2.535560	3.680775	1.521913
H	2.159101	4.657552	0.084493

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	1.435927
O1	C21	1.327253
O2	C22	1.403305
O2	C10	1.354313
O3	C21	1.204177
N4	N5	1.365670
N4	H27	1.008181
N4	C7	1.395139
N5	C21	1.369185
N5	H36	1.006091
C6	C8	1.396332
C6	C9	1.475073
C6	C11	1.386452
C7	C8	1.383342
C7	C10	1.405012
C8	H23	1.082515
C9	C15	1.394619
C9	C14	1.394298
C10	C12	1.382976
C11	C12	1.389817
C11	H24	1.081918
C12	H25	1.081546
C13	H26	1.092771
C13	C17	1.515961
C13	C16	1.516646
C14	H28	1.082916
C14	C18	1.385641
C15	H29	1.082981
C15	C19	1.385588
C16	H30	1.091157
C16	H31	1.090528
C16	H32	1.089033
C17	H33	1.090939
C17	H34	1.090048
C17	H35	1.090037
C18	C20	1.387177
C18	H37	1.082219
C19	C20	1.386959
C19	H38	1.082265
C20	H39	1.081888
C22	H42	1.094349
C22	H40	1.087751
C22	H41	1.094579

Total SCF energy

	Value	Units
Total Energy	-995.11571287	Eh
Nuclear Repulsion	1802.30525904	Eh
Electronic Energy	-2797.42097192	Eh
One Electron Energy	-4933.63303835	Eh
Two Electron Energy	2136.21206643	Eh
Potential Energy	-1985.96260190	Eh
Kinetic Energy	990.84688903	Eh
Virial Ratio	2.00430826
Dispersion correction	-0.019422710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.37295	-3.92852	0.44443
y	-0.12878	1.25975	1.13097
z	13.30326	-12.53962	0.76363
μ [Debye]			3.64794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11571287	Eh
Final Single Point Energy	-995.13513558
Nuclear Repulsion	1802.30525904	Eh
Dispersion correction	-0.019422710	Eh

Report data

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