Bifenazate_CONF42_gas

Title:	Bifenazate_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344973
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_CONF42_gas
O	2.066860	-1.422496	-0.464139
O	2.435286	2.579515	0.282909
O	1.764181	-3.178158	0.927212
N	1.989050	0.286016	1.520506
N	1.930547	-1.063748	1.718021
C	-1.406418	1.020745	0.198221
C	0.922411	0.908510	0.871297
C	-0.354286	0.376631	0.852447
C	-2.754646	0.422405	0.191028
C	1.158627	2.131779	0.221820
C	-1.153257	2.224085	-0.442247
C	0.121917	2.776622	-0.427969
C	1.896912	-2.221917	-1.644582
C	-3.285340	-0.162970	1.339940
C	-3.531230	0.425255	-0.967404
C	1.383202	-1.277906	-2.713497
C	3.209786	-2.883239	-2.017972
C	-4.550459	-0.728086	1.331697
C	-4.798118	-0.135843	-0.976340
C	-5.313258	-0.716343	0.173171
C	1.908340	-2.000708	0.720231
C	2.766859	3.754310	-0.409158
H	-0.536450	-0.578090	1.328997
H	-1.955053	2.758225	-0.934547
H	0.286681	3.720530	-0.929675
H	1.148115	-2.992522	-1.445260
H	2.897971	0.608686	1.226721
H	-2.709418	-0.154125	2.256961
H	-3.127342	0.849852	-1.878122
H	1.200608	-1.826883	-3.637356
H	0.448773	-0.807798	-2.407396
H	2.107128	-0.490585	-2.927867
H	3.547835	-3.562863	-1.237054
H	3.987482	-2.138775	-2.196187
H	3.087152	-3.463896	-2.932818
H	1.799620	-1.391077	2.660327
H	-4.945086	-1.172502	2.236148
H	-5.380807	-0.129379	-1.888336
H	-6.301243	-1.157230	0.166115
H	2.223401	4.624117	-0.027598
H	2.577461	3.666833	-1.483612
H	3.831231	3.917648	-0.255605

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	1.327475
O1	C13	1.435758
O2	C10	1.354274
O2	C22	1.403225
O3	C21	1.204164
N4	N5	1.365393
N4	H27	1.008247
N4	C7	1.395238
N5	C21	1.368931
N5	H36	1.006095
C6	C8	1.396380
C6	C9	1.475053
C6	C11	1.386476
C7	C10	1.404993
C7	C8	1.383187
C8	H23	1.082486
C9	C15	1.394652
C9	C14	1.394381
C10	C12	1.383046
C11	C12	1.389809
C11	H24	1.081916
C12	H25	1.081581
C13	C16	1.515795
C13	C17	1.516709
C13	H26	1.092821
C14	H28	1.082909
C14	C18	1.385623
C15	H29	1.082966
C15	C19	1.385610
C16	H32	1.090824
C16	H30	1.090060
C16	H31	1.089888
C17	H33	1.089036
C17	H35	1.090479
C17	H34	1.091237
C18	H37	1.082251
C18	C20	1.387149
C19	H38	1.082268
C19	C20	1.386984
C20	H39	1.081918
C22	H40	1.094303
C22	H42	1.087725
C22	H41	1.094521

Total SCF energy

	Value	Units
Total Energy	-995.11579358	Eh
Nuclear Repulsion	1800.77613226	Eh
Electronic Energy	-2795.89192584	Eh
One Electron Energy	-4930.58013479	Eh
Two Electron Energy	2134.68820895	Eh
Potential Energy	-1985.96339270	Eh
Kinetic Energy	990.84759913	Eh
Virial Ratio	2.00430762
Dispersion correction	-0.019331754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.42689	-3.95511	0.47178
y	-0.02543	1.15590	1.13048
z	-13.29534	12.54817	-0.74717
μ [Debye]			3.64712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11579358	Eh
Final Single Point Energy	-995.13512533
Nuclear Repulsion	1800.77613226	Eh
Dispersion correction	-0.019331754	Eh

Report data

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