Bifenazate_CONF264_gas

Title:	Bifenazate_CONF264_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345003
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_CONF264_gas
O	2.444668	-1.945690	-0.098051
O	2.324206	2.916243	-0.237299
O	1.741831	-2.812576	1.863947
N	2.068595	0.492156	0.782344
N	1.955764	-0.584022	1.602733
C	-1.460042	1.221777	-0.100254
C	0.929845	1.134751	0.323439
C	-0.327919	0.558486	0.380833
C	-2.784758	0.577075	-0.023107
C	1.063343	2.421540	-0.232264
C	-1.308210	2.486904	-0.644473
C	-0.052871	3.082634	-0.707922
C	2.519564	-3.244140	-0.707138
C	-3.917836	1.311440	0.325824
C	-2.937156	-0.782954	-0.292231
C	1.151294	-3.663324	-1.213485
C	3.539506	-3.126469	-1.821026
C	-5.162299	0.706984	0.403585
C	-4.180180	-1.389666	-0.210688
C	-5.299016	-0.647257	0.137288
C	2.021679	-1.878609	1.155685
C	2.532779	4.208461	-0.743397
H	-0.446055	-0.417345	0.833444
H	-2.162161	3.012297	-1.050642
H	0.034337	4.068515	-1.144142
H	2.868131	-3.967050	0.034668
H	2.889093	1.055153	0.927266
H	-3.818748	2.362681	0.565596
H	-2.075987	-1.368195	-0.590138
H	0.438612	-3.768123	-0.396555
H	0.761970	-2.938243	-1.929855
H	1.219734	-4.628646	-1.715875
H	3.661268	-4.090229	-2.315058
H	4.512770	-2.822164	-1.436663
H	3.225206	-2.400458	-2.571567
H	1.524434	-0.465465	2.510266
H	-6.026632	1.294198	0.685213
H	-4.276102	-2.445368	-0.428460
H	-6.269684	-1.120793	0.201660
H	3.595898	4.415568	-0.643602
H	1.974736	4.965626	-0.183305
H	2.260929	4.284694	-1.800724

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	1.324867
O1	C13	1.436165
O2	C10	1.354449
O2	C22	1.403376
O3	C21	1.205091
N4	H27	1.005577
N4	N5	1.357913
N4	C7	1.385739
N5	C21	1.371186
N5	H36	1.011789
C6	C9	1.475285
C6	C11	1.385559
C6	C8	1.397534
C7	C10	1.407996
C7	C8	1.384683
C8	H23	1.082155
C9	C14	1.394600
C9	C15	1.394752
C10	C12	1.381749
C11	C12	1.390969
C11	H24	1.081778
C12	H25	1.081598
C13	C16	1.517981
C13	H26	1.092874
C13	C17	1.514884
C14	H28	1.082782
C14	C18	1.385677
C15	C19	1.385589
C15	H29	1.082990
C16	H32	1.090379
C16	H31	1.091101
C16	H30	1.089162
C17	H34	1.089761
C17	H33	1.089829
C17	H35	1.090499
C18	H37	1.082223
C18	C20	1.386930
C19	C20	1.387102
C19	H38	1.082189
C20	H39	1.081932
C22	H41	1.094721
C22	H40	1.087692
C22	H42	1.094374

Total SCF energy

	Value	Units
Total Energy	-995.11508937	Eh
Nuclear Repulsion	1761.32614233	Eh
Electronic Energy	-2756.44123170	Eh
One Electron Energy	-4851.65230323	Eh
Two Electron Energy	2095.21107153	Eh
Potential Energy	-1985.95360549	Eh
Kinetic Energy	990.83851612	Eh
Virial Ratio	2.00431612
Dispersion correction	-0.017901745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.75461	-3.26294	0.49167
y	-4.69324	5.82772	1.13447
z	-9.74522	9.10132	-0.64391
μ [Debye]			3.54340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11508937	Eh
Final Single Point Energy	-995.13299112
Nuclear Repulsion	1761.32614233	Eh
Dispersion correction	-0.017901745	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License