Bifenazate_CONF277_water

Title:	Bifenazate_CONF277_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344853
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_CONF277_water
O	2.283363	-1.943407	0.041970
O	2.381837	2.944937	-0.618780
O	1.878382	-2.503306	2.192114
N	2.232149	0.598575	0.616037
N	2.143842	-0.349286	1.598022
C	-1.349686	1.175367	-0.196537
C	1.052196	1.195171	0.169603
C	-0.186319	0.592307	0.315754
C	-2.652131	0.502773	-0.023228
C	1.137065	2.423228	-0.514576
C	-1.246772	2.386753	-0.865461
C	-0.011381	3.007734	-1.019594
C	2.087325	-3.301860	-0.418699
C	-3.610329	0.525092	-1.039042
C	-2.956913	-0.176265	1.158646
C	0.606744	-3.564711	-0.608928
C	2.867044	-3.425514	-1.708909
C	-4.831456	-0.113056	-0.879500
C	-4.177462	-0.815350	1.318046
C	-5.120773	-0.787644	0.299410
C	2.080583	-1.677044	1.321874
C	2.530085	4.205336	-1.245612
H	-0.261038	-0.361096	0.822895
H	-2.129902	2.876670	-1.254278
H	0.033689	3.958323	-1.533748
H	2.500160	-3.992354	0.319311
H	3.009807	1.224925	0.760420
H	-3.392044	1.027387	-1.973392
H	-2.241344	-0.191674	1.971685
H	0.459225	-4.582533	-0.970409
H	0.047856	-3.464203	0.321613
H	0.178724	-2.881728	-1.344515
H	2.775319	-4.441979	-2.090565
H	3.927618	-3.222906	-1.558139
H	2.487497	-2.745756	-2.473495
H	1.817978	-0.068620	2.516280
H	-5.555173	-0.090834	-1.684191
H	-4.394075	-1.330179	2.245264
H	-6.072608	-1.287207	0.423097
H	1.971084	4.986652	-0.724903
H	2.214812	4.178800	-2.291461
H	3.589439	4.447205	-1.206086

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	1.322960
O1	C13	1.447771
O2	C10	1.353697
O2	C22	1.415451
O3	C21	1.216927
N4	H27	1.008917
N4	C7	1.395535
N4	N5	1.367674
N5	H36	1.013982
N5	C21	1.357645
C6	C11	1.387626
C6	C9	1.476070
C6	C8	1.398508
C7	C10	1.408342
C7	C8	1.385180
C8	H23	1.082475
C9	C14	1.396610
C9	C15	1.396714
C10	C12	1.384059
C11	C12	1.391246
C11	H24	1.082181
C12	H25	1.081668
C13	C16	1.515717
C13	C17	1.512579
C13	H26	1.091730
C14	C18	1.387025
C14	H28	1.083032
C15	H29	1.083194
C15	C19	1.386931
C16	H31	1.090121
C16	H32	1.091217
C16	H30	1.090134
C17	H33	1.089622
C17	H34	1.090229
C17	H35	1.091201
C18	H37	1.082491
C18	C20	1.388741
C19	H38	1.082452
C19	C20	1.388605
C20	H39	1.082059
C22	H42	1.087333
C22	H40	1.092737
C22	H41	1.092658

Solvation input


CPCM Dielectric	-0.03805909Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.13010315	Eh
Nuclear Repulsion	1772.96721357	Eh
Electronic Energy	-2768.09731672	Eh
One Electron Energy	-4876.00399978	Eh
Two Electron Energy	2107.90668305	Eh
Potential Energy	-1985.89868433	Eh
Kinetic Energy	990.76858118	Eh
Virial Ratio	2.00440216
Dispersion correction	-0.018274543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93900	-0.69979	0.23921
y	-5.57002	7.19963	1.62961
z	-9.07284	8.01021	-1.06263
μ [Debye]			4.98220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13010315	Eh
Final Single Point Energy	-995.14837769
CPCM Dielectric	-0.03805909	Eh
Nuclear Repulsion	1772.96721357	Eh
Dispersion correction	-0.018274543	Eh

Report data

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