benefin_CONF5_water

Title:	benefin_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378683
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16F3N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benefin_CONF5_water
F	4.161164	1.353555	0.978230
F	4.528989	-0.066156	-0.591492
F	4.176879	-0.755308	1.411060
O	0.095070	3.266585	-1.114545
O	0.139029	-3.426481	0.373505
O	-1.421942	2.601794	0.232287
O	-0.724853	-2.739196	-1.455811
N	-1.799069	-0.169703	-0.609672
N	-0.420990	2.424397	-0.417998
N	-0.128356	-2.557687	-0.422071
C	-2.640217	-1.152432	0.071365
C	-3.866564	-0.540933	0.739685
C	-0.465262	-0.083070	-0.371529
C	-2.432311	0.618739	-1.666828
C	-3.551374	0.326716	1.949357
C	0.250212	1.136211	-0.316847
C	0.358009	-1.213127	-0.149762
C	-3.152717	-0.246049	-2.689210
C	2.332358	0.082963	0.228103
C	1.606001	1.222353	-0.065622
C	1.693630	-1.144575	0.189489
C	-4.807624	0.862804	2.617320
C	3.799063	0.156847	0.510150
H	-2.965247	-1.932060	-0.620759
H	-2.056336	-1.636658	0.855510
H	-4.491695	-1.382301	1.053656
H	-4.465912	0.018168	0.015563
H	-3.128746	1.348894	-1.249238
H	-1.662090	1.173607	-2.201747
H	-2.913076	1.161369	1.658284
H	-2.974917	-0.261535	2.669812
H	-2.481574	-0.979384	-3.136103
H	-4.011084	-0.770653	-2.270718
H	-3.525262	0.398808	-3.485368
H	2.075016	2.196940	-0.042951
H	2.246301	-2.060385	0.354925
H	-5.395070	1.470940	1.926758
H	-5.449530	0.052680	2.969006
H	-4.564427	1.486647	3.478299

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C23	1.335038
F2	C23	1.340201
F3	C23	1.336567
O4	N9	1.208626
O5	N10	1.207990
O6	N9	1.206750
O7	N10	1.207217
N8	C13	1.357667
N8	C11	1.461882
N8	C14	1.462947
N9	C16	1.456079
N10	C17	1.455522
C11	H25	1.090997
C11	C12	1.524634
C11	H24	1.092016
C12	H27	1.093693
C12	H26	1.094197
C12	C15	1.521665
C13	C17	1.415622
C13	C16	1.414758
C14	H28	1.092030
C14	C18	1.520562
C14	H29	1.089613
C15	C22	1.520437
C15	H30	1.090318
C15	H31	1.094257
C16	C20	1.381556
C17	C21	1.379737
C18	H33	1.089559
C18	H32	1.089920
C18	H34	1.090183
C19	C20	1.382779
C19	C23	1.495404
C19	C21	1.384310
C20	H35	1.081808
C21	H36	1.082369
C22	H37	1.091695
C22	H39	1.090692
C22	H38	1.091800

Solvation input


CPCM Dielectric	-0.02661517Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1269.66574407	Eh
Nuclear Repulsion	2142.37081283	Eh
Electronic Energy	-3412.03655690	Eh
One Electron Energy	-5996.88539769	Eh
Two Electron Energy	2584.84884079	Eh
Potential Energy	-2534.54897041	Eh
Kinetic Energy	1264.88322634	Eh
Virial Ratio	2.00378100
Dispersion correction	-0.021324186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.05082	54.08988	-0.96094
y	-0.29450	0.20817	-0.08632
z	0.26139	-0.33617	-0.07478
μ [Debye]			2.45970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66574407	Eh
Final Single Point Energy	-1269.68706826
CPCM Dielectric	-0.02661517	Eh
Nuclear Repulsion	2142.37081283	Eh
Dispersion correction	-0.021324186	Eh

Report data

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