Bifenazate_CONF340_gas

Title:	Bifenazate_CONF340_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344983
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_CONF340_gas
O	2.253106	-2.548879	1.018473
O	2.165843	3.284770	-0.792175
O	2.551822	-1.698801	-1.055675
N	2.195650	0.790174	0.075431
N	2.273293	-0.363876	0.778295
C	-1.455920	1.355757	-0.197873
C	0.971025	1.388530	-0.156161
C	-0.230852	0.734202	0.055694
C	-2.716071	0.624784	0.033126
C	0.948459	2.713335	-0.632360
C	-1.458333	2.657360	-0.671596
C	-0.260553	3.331675	-0.886673
C	2.346810	-3.900106	0.541597
C	-3.800589	1.247320	0.649894
C	-2.852159	-0.707061	-0.357613
C	2.761399	-4.742510	1.731405
C	1.022117	-4.345237	-0.050285
C	-4.983734	0.560412	0.870005
C	-4.034243	-1.395358	-0.136902
C	-5.105365	-0.764687	0.478828
C	2.370049	-1.563887	0.121165
C	2.228870	4.604829	-1.263058
H	-0.226120	-0.276182	0.443059
H	-2.392218	3.150641	-0.905671
H	-0.293007	4.344625	-1.264207
H	3.120625	-3.949719	-0.228563
H	3.013705	1.372908	0.095389
H	-3.705793	2.273341	0.982918
H	-2.030996	-1.200107	-0.863242
H	3.710911	-4.405676	2.146599
H	2.010816	-4.711880	2.522321
H	2.881339	-5.781496	1.424827
H	1.094536	-5.381038	-0.383715
H	0.745623	-3.741285	-0.912851
H	0.223247	-4.288177	0.690575
H	2.004589	-0.362115	1.753158
H	-5.810841	1.059915	1.357540
H	-4.122287	-2.425448	-0.456932
H	-6.028885	-1.301424	0.651128
H	1.796391	4.705387	-2.263253
H	3.282854	4.868784	-1.313354
H	1.724798	5.306876	-0.591202

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	1.337552
O1	C13	1.435969
O2	C22	1.402947
O2	C10	1.354290
O3	C21	1.198414
N4	C7	1.382523
N4	N5	1.353469
N4	H27	1.004585
N5	C21	1.371571
N5	H36	1.011218
C6	C9	1.475013
C6	C8	1.396932
C6	C11	1.385132
C7	C8	1.384751
C7	C10	1.407971
C8	H23	1.082104
C9	C14	1.394322
C9	C15	1.394635
C10	C12	1.381568
C11	H24	1.081785
C11	C12	1.391271
C12	H25	1.081505
C13	H26	1.092885
C13	C17	1.517655
C13	C16	1.515642
C14	H28	1.082871
C14	C18	1.385685
C15	H29	1.083081
C15	C19	1.385564
C16	H32	1.089893
C16	H31	1.090808
C16	H30	1.089686
C17	H33	1.090552
C17	H34	1.088681
C17	H35	1.091019
C18	C20	1.386975
C18	H37	1.082266
C19	H38	1.082246
C19	C20	1.387145
C20	H39	1.081972
C22	H42	1.094691
C22	H41	1.087697
C22	H40	1.094322

Total SCF energy

	Value	Units
Total Energy	-995.11503485	Eh
Nuclear Repulsion	1740.67955306	Eh
Electronic Energy	-2735.79458791	Eh
One Electron Energy	-4810.49791454	Eh
Two Electron Energy	2074.70332663	Eh
Potential Energy	-1985.95516234	Eh
Kinetic Energy	990.84012750	Eh
Virial Ratio	2.00431443
Dispersion correction	-0.017360535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.81564	-0.59717	0.21847
y	-10.17441	10.61759	0.44318
z	2.50137	-1.68590	0.81547
μ [Debye]			2.42356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11503485	Eh
Final Single Point Energy	-995.13239538
Nuclear Repulsion	1740.67955306	Eh
Dispersion correction	-0.017360535	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License