Bifenazate_CONF14_gas

Title:	Bifenazate_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345022
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_CONF14_gas
O	2.166394	-1.438869	0.218685
O	2.471549	2.574538	-0.148730
O	1.633566	-3.056304	-1.270828
N	1.984495	0.421844	-1.616163
N	1.937590	-0.909865	-1.921789
C	-1.353608	0.969071	-0.080219
C	0.948212	0.958911	-0.852529
C	-0.325227	0.418094	-0.847198
C	-2.690804	0.346056	-0.071215
C	1.202374	2.107099	-0.084271
C	-1.081270	2.097291	0.679077
C	0.187624	2.664532	0.672751
C	1.934406	-2.265021	1.370003
C	-3.846091	1.127220	-0.049908
C	-2.833800	-1.041705	-0.076687
C	3.272651	-2.606233	1.994980
C	1.027459	-1.483257	2.300769
C	-5.101757	0.541821	-0.029161
C	-4.088934	-1.628502	-0.060797
C	-5.229256	-0.839350	-0.034910
C	1.886387	-1.913286	-0.989592
C	2.818325	3.683972	0.637439
H	-0.535214	-0.444615	-1.466434
H	-1.847204	2.528147	1.310007
H	0.371085	3.537207	1.284788
H	1.438329	-3.184988	1.054529
H	2.904500	0.736404	-1.351218
H	-3.760164	2.206300	-0.075163
H	-1.952391	-1.671617	-0.073616
H	3.900437	-3.167862	1.303482
H	3.809189	-1.705665	2.296976
H	3.124050	-3.221085	2.883038
H	0.812699	-2.068939	3.195075
H	0.079181	-1.239928	1.820830
H	1.492376	-0.547045	2.612398
H	1.683849	-1.155393	-2.864378
H	-5.984619	1.167624	-0.019016
H	-4.175216	-2.707233	-0.060776
H	-6.209356	-1.297333	-0.021161
H	3.870493	3.884457	0.448048
H	2.686503	3.488422	1.706296
H	2.240913	4.574295	0.370239

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	1.327934
O1	C13	1.435924
O2	C10	1.354053
O2	C22	1.403267
O3	C21	1.203953
N4	N5	1.367134
N4	H27	1.007747
N4	C7	1.394798
N5	H36	1.006550
N5	C21	1.370572
C6	C8	1.396209
C6	C11	1.386931
C6	C9	1.475236
C7	C8	1.383531
C7	C10	1.404690
C8	H23	1.082504
C9	C15	1.395119
C9	C14	1.394761
C10	C12	1.383305
C11	C12	1.389926
C11	H24	1.081834
C12	H25	1.081577
C13	C17	1.516586
C13	C16	1.515890
C13	H26	1.091767
C14	H28	1.082790
C14	C18	1.385576
C15	C19	1.385621
C15	H29	1.083365
C16	H30	1.089822
C16	H31	1.090916
C16	H32	1.090308
C17	H35	1.090758
C17	H34	1.090313
C17	H33	1.090380
C18	H37	1.082210
C18	C20	1.387055
C19	H38	1.082176
C19	C20	1.386999
C20	H39	1.081912
C22	H42	1.094292
C22	H40	1.087714
C22	H41	1.094565

Total SCF energy

	Value	Units
Total Energy	-995.11487235	Eh
Nuclear Repulsion	1816.55856978	Eh
Electronic Energy	-2811.67344213	Eh
One Electron Energy	-4962.04526341	Eh
Two Electron Energy	2150.37182127	Eh
Potential Energy	-1985.96085204	Eh
Kinetic Energy	990.84597969	Eh
Virial Ratio	2.00430833
Dispersion correction	-0.020438353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.83028	-3.36041	0.46987
y	-0.29080	1.41316	1.12236
z	13.46115	-12.60095	0.86020
μ [Debye]			3.78754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11487235	Eh
Final Single Point Energy	-995.1353107
Nuclear Repulsion	1816.55856978	Eh
Dispersion correction	-0.020438353	Eh

Report data

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