Bifenazate_CONF29_water

Title:	Bifenazate_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344846
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_CONF29_water
O	2.113993	-1.410409	0.281357
O	2.430309	2.566942	-0.152447
O	1.701924	-3.091794	-1.170498
N	1.934540	0.391354	-1.603413
N	1.879141	-0.950775	-1.874817
C	-1.411468	0.990816	-0.102519
C	0.899682	0.947580	-0.848232
C	-0.378097	0.413818	-0.845868
C	-2.759863	0.389937	-0.112034
C	1.158318	2.105705	-0.093360
C	-1.136031	2.129655	0.643581
C	0.139783	2.682529	0.646977
C	2.061659	-2.270729	1.442586
C	-3.901928	1.193449	-0.109674
C	-2.926910	-0.996559	-0.121975
C	3.423946	-2.887504	1.680927
C	1.603974	-1.388012	2.583252
C	-5.169041	0.629318	-0.116036
C	-4.193841	-1.560846	-0.129500
C	-5.321512	-0.750678	-0.126341
C	1.881667	-1.915872	-0.916957
C	2.787856	3.660709	0.671108
H	-0.582828	-0.462908	-1.447839
H	-1.904422	2.587032	1.253097
H	0.326030	3.560011	1.251700
H	1.321698	-3.054765	1.269226
H	2.860232	0.695567	-1.339143
H	-3.801122	2.271610	-0.122862
H	-2.058710	-1.643960	-0.105000
H	3.737891	-3.512758	0.845215
H	4.180565	-2.118323	1.842753
H	3.389757	-3.517191	2.569959
H	1.516430	-1.979381	3.493681
H	0.628229	-0.947188	2.374806
H	2.314849	-0.582135	2.772209
H	1.609132	-1.222860	-2.808765
H	-6.039886	1.271868	-0.121594
H	-4.299001	-2.638048	-0.130415
H	-6.309880	-1.190969	-0.132256
H	2.639747	3.436535	1.730244
H	2.227356	4.563200	0.416265
H	3.845044	3.845998	0.496534

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	C13	1.446147
O1	C21	1.321145
O2	C22	1.415065
O2	C10	1.354323
O3	C21	1.216299
N4	N5	1.370416
N4	H27	1.009599
N4	C7	1.396645
N5	H36	1.009551
N5	C21	1.359748
C6	C11	1.389059
C6	C9	1.476250
C6	C8	1.397623
C7	C10	1.406406
C7	C8	1.384784
C8	H23	1.083020
C9	C15	1.396558
C9	C14	1.396406
C10	C12	1.385005
C11	C12	1.390461
C11	H24	1.082187
C12	H25	1.081828
C13	H26	1.091929
C13	C16	1.514280
C13	C17	1.513203
C14	C18	1.387033
C14	H28	1.082944
C15	H29	1.083138
C15	C19	1.386936
C16	H32	1.089978
C16	H31	1.091008
C16	H30	1.089917
C17	H33	1.089157
C17	H35	1.091094
C17	H34	1.090804
C18	H37	1.082253
C18	C20	1.388432
C19	C20	1.388533
C19	H38	1.082323
C20	H39	1.082018
C22	H41	1.092518
C22	H42	1.087407
C22	H40	1.092684

Solvation input


CPCM Dielectric	-0.03528223Eh
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	-995.13004857	Eh
Nuclear Repulsion	1804.13832301	Eh
Electronic Energy	-2799.26837158	Eh
One Electron Energy	-4938.19958152	Eh
Two Electron Energy	2138.93120995	Eh
Potential Energy	-1985.91519669	Eh
Kinetic Energy	990.78514812	Eh
Virial Ratio	2.00438531
Dispersion correction	-0.019604919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.37133	-4.74580	0.62553
y	-0.69824	2.27203	1.57379
z	13.28668	-12.02304	1.26364
μ [Debye]			5.37089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13004857	Eh
Final Single Point Energy	-995.14965349
CPCM Dielectric	-0.03528223	Eh
Nuclear Repulsion	1804.13832301	Eh
Dispersion correction	-0.019604919	Eh

Report data

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