benefin_CONF15_octanol

Title:	benefin_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378707
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_CONF15_octanol
F	4.318912	0.681805	-0.256103
F	4.097460	-1.123240	0.894781
F	3.749893	0.794587	1.809831
O	0.036517	3.373143	-0.887920
O	-0.067477	-3.437694	-0.056553
O	-1.556046	2.625306	0.322823
O	-0.906012	-2.539150	-1.803695
N	-1.938985	-0.034458	-0.774754
N	-0.529303	2.486519	-0.294272
N	-0.323898	-2.480038	-0.747904
C	-2.874827	-0.974777	-0.164215
C	-2.623976	-1.289046	1.307029
C	-0.612000	-0.016361	-0.481954
C	-2.493236	0.805636	-1.832172
C	-2.569593	-0.085371	2.242036
C	0.118445	1.179125	-0.273296
C	0.167473	-1.180030	-0.318260
C	-3.006234	-0.003815	-3.013741
C	2.138965	0.024979	0.289197
C	1.453652	1.209162	0.059939
C	1.483775	-1.175216	0.110597
C	-3.816706	0.784856	2.211301
C	3.577763	0.086898	0.686867
H	-3.852891	-0.495413	-0.245443
H	-2.965305	-1.907407	-0.728768
H	-1.723030	-1.889643	1.449837
H	-3.448111	-1.942395	1.608839
H	-3.299574	1.422340	-1.426684
H	-1.724926	1.477596	-2.212572
H	-1.689236	0.524221	2.027536
H	-2.421108	-0.461454	3.257561
H	-3.814229	-0.681966	-2.737791
H	-3.399253	0.680367	-3.767401
H	-2.207744	-0.586107	-3.473911
H	1.945137	2.164076	0.201498
H	2.002722	-2.115907	0.234112
H	-3.751650	1.584250	2.951022
H	-3.971512	1.258484	1.240808
H	-4.712197	0.201847	2.437300

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	1.338809
F2	C23	1.333322
F3	C23	1.338470
O4	N9	1.207755
O5	N10	1.208645
O6	N9	1.205931
O7	N10	1.207081
N8	C14	1.459824
N8	C11	1.460397
N8	C13	1.359025
N9	C16	1.459211
N10	C17	1.454668
C11	C12	1.525205
C11	H25	1.093940
C11	H24	1.092244
C12	H26	1.092161
C12	C15	1.525132
C12	H27	1.094145
C13	C17	1.410142
C13	C16	1.416430
C14	H28	1.093126
C14	H29	1.089282
C14	C18	1.521343
C15	H31	1.093059
C15	C22	1.521029
C15	H30	1.092081
C16	C20	1.376490
C17	C21	1.384411
C18	H33	1.091134
C18	H32	1.090364
C18	H34	1.090141
C19	C23	1.494026
C19	C21	1.379000
C19	C20	1.387264
C20	H35	1.083262
C21	H36	1.081416
C22	H37	1.091078
C22	H38	1.090938
C22	H39	1.092190

Solvation input


CPCM Dielectric	-0.02267505Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1269.67363606	Eh
Nuclear Repulsion	2186.20331121	Eh
Electronic Energy	-3455.87694728	Eh
One Electron Energy	-6084.66311881	Eh
Two Electron Energy	2628.78617153	Eh
Potential Energy	-2534.56362995	Eh
Kinetic Energy	1264.88999389	Eh
Virial Ratio	2.00378186
Dispersion correction	-0.023337704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.09187	47.23210	-0.85977
y	-0.98342	0.93949	-0.04393
z	-1.29116	1.29515	0.00399
μ [Debye]			2.18823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.67363606	Eh
Final Single Point Energy	-1269.69697377
CPCM Dielectric	-0.02267505	Eh
Nuclear Repulsion	2186.20331121	Eh
Dispersion correction	-0.023337704	Eh

Report data

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