Bifenazate_CONF108_gas

Title:	Bifenazate_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345032
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_CONF108_gas
O	2.184462	-2.767826	-0.153764
O	2.296666	3.083277	-0.643263
O	2.471584	-0.866634	1.040831
N	2.041457	0.533069	-1.293055
N	2.057658	-0.825880	-1.191062
C	-1.418551	1.301067	-0.173445
C	0.926653	1.205839	-0.786721
C	-0.304779	0.596151	-0.634468
C	-2.710431	0.612332	0.007609
C	1.055317	2.569510	-0.475458
C	-1.274944	2.647364	0.124374
C	-0.044546	3.276906	-0.024639
C	2.303109	-3.589712	1.018567
C	-2.765895	-0.664991	0.565869
C	-3.908235	1.221675	-0.365567
C	0.983355	-3.631871	1.768009
C	2.739592	-4.957259	0.534404
C	-3.977755	-1.312337	0.744513
C	-5.121341	0.577177	-0.183505
C	-5.161937	-0.693455	0.371412
C	2.256703	-1.444497	0.009217
C	2.541094	4.394493	-0.207082
H	-0.412258	-0.448987	-0.894037
H	-2.112507	3.211378	0.513002
H	0.040487	4.323580	0.234358
H	3.074155	-3.169107	1.669162
H	2.923931	0.961018	-1.056556
H	-1.850151	-1.145259	0.888666
H	-3.886056	2.202534	-0.823868
H	1.074302	-4.277500	2.642139
H	0.690697	-2.643714	2.120205
H	0.187171	-4.032924	1.138502
H	2.869067	-5.626214	1.385054
H	3.689024	-4.907513	0.001837
H	1.996261	-5.401088	-0.129286
H	1.932899	-1.357787	-2.035724
H	-3.998221	-2.299714	1.187510
H	-6.038394	1.066077	-0.486083
H	-6.109118	-1.197182	0.512265
H	3.598343	4.587400	-0.373868
H	2.325751	4.518731	0.858584
H	1.960974	5.131883	-0.770437

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	1.335283
O1	C13	1.436640
O2	C22	1.403313
O2	C10	1.353906
O3	C21	1.201802
N4	N5	1.362867
N4	H27	1.008877
N4	C7	1.397062
N5	H36	1.005954
N5	C21	1.364909
C6	C8	1.396401
C6	C11	1.386303
C6	C9	1.475158
C7	C8	1.382507
C7	C10	1.404649
C8	H23	1.082239
C9	C15	1.394738
C9	C14	1.395093
C10	C12	1.383237
C11	C12	1.390111
C11	H24	1.081968
C12	H25	1.081590
C13	C16	1.518286
C13	C17	1.514964
C13	H26	1.093021
C14	C18	1.385487
C14	H28	1.083255
C15	H29	1.082874
C15	C19	1.385695
C16	H30	1.090510
C16	H32	1.091344
C16	H31	1.089103
C17	H33	1.089894
C17	H34	1.089735
C17	H35	1.090876
C18	H37	1.082395
C18	C20	1.387266
C19	C20	1.387114
C19	H38	1.082388
C20	H39	1.082004
C22	H40	1.087569
C22	H41	1.094281
C22	H42	1.094373

Total SCF energy

	Value	Units
Total Energy	-995.11727513	Eh
Nuclear Repulsion	1759.40124891	Eh
Electronic Energy	-2754.51852403	Eh
One Electron Energy	-4848.07547792	Eh
Two Electron Energy	2093.55695389	Eh
Potential Energy	-1985.95576026	Eh
Kinetic Energy	990.83848513	Eh
Virial Ratio	2.00431835
Dispersion correction	-0.017979160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.71765	-1.35018	0.36747
y	-9.97850	9.80026	-0.17824
z	5.95883	-6.20226	-0.24343
μ [Debye]			1.20852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.11727513	Eh
Final Single Point Energy	-995.13525429
Nuclear Repulsion	1759.40124891	Eh
Dispersion correction	-0.017979160	Eh

Report data

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