benefin_CONF41_gas

Title:	benefin_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378715
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_CONF41_gas
F	3.751520	-0.652493	1.820958
F	4.016255	1.283395	0.907830
F	4.273045	-0.510613	-0.256799
O	-1.597153	2.684466	0.008333
O	-0.325212	-3.308123	0.397214
O	0.098388	3.357235	-1.113823
O	-0.915847	-2.668765	-1.563229
N	-1.927800	-0.033499	-0.940145
N	-0.524853	2.515843	-0.514961
N	-0.439396	-2.480510	-0.474391
C	-2.961590	-0.737450	-0.192827
C	-3.586078	0.094909	0.924587
C	-0.632472	0.012424	-0.513379
C	-2.368647	0.736188	-2.094551
C	-2.707090	0.284891	2.157914
C	0.105614	1.203814	-0.369998
C	0.103292	-1.150422	-0.201114
C	-2.779535	-0.155359	-3.259170
C	2.091463	0.067956	0.332581
C	1.440827	1.236429	-0.009979
C	1.401095	-1.132307	0.258139
C	-2.395389	-1.005635	2.904939
C	3.540115	0.054273	0.707995
H	-3.732492	-1.035805	-0.903367
H	-2.594147	-1.672682	0.227403
H	-4.511564	-0.407973	1.224896
H	-3.883986	1.068798	0.530172
H	-3.184865	1.408778	-1.817572
H	-1.550695	1.365192	-2.443884
H	-3.220084	0.972398	2.834456
H	-1.778935	0.790754	1.886230
H	-3.631620	-0.791125	-3.022094
H	-3.065342	0.465016	-4.108914
H	-1.956740	-0.799113	-3.564152
H	1.948357	2.189341	0.043398
H	1.890141	-2.067587	0.498415
H	-1.781097	-1.694694	2.323509
H	-1.848139	-0.799474	3.824530
H	-3.308482	-1.536061	3.180973

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	1.335252
F2	C23	1.333186
F3	C23	1.336828
O4	N9	1.205030
O5	N10	1.207343
O6	N9	1.206236
O7	N10	1.203334
N8	C14	1.455822
N8	C11	1.456967
N8	C13	1.364593
N9	C16	1.462848
N10	C17	1.462301
C11	H25	1.089159
C11	H24	1.090033
C11	C12	1.526899
C12	H26	1.095263
C12	H27	1.092141
C12	C15	1.526371
C13	C17	1.411052
C13	C16	1.408808
C14	C18	1.523162
C14	H28	1.093301
C14	H29	1.089369
C15	H31	1.091413
C15	H30	1.092492
C15	C22	1.523372
C16	C20	1.383283
C17	C21	1.376784
C18	H33	1.090237
C18	H34	1.088313
C18	H32	1.089244
C19	C23	1.496568
C19	C20	1.380581
C19	C21	1.386644
C20	H35	1.080961
C21	H36	1.082427
C22	H38	1.089786
C22	H39	1.091460
C22	H37	1.090971

Total SCF energy

	Value	Units
Total Energy	-1269.65967510	Eh
Nuclear Repulsion	2184.92103936	Eh
Electronic Energy	-3454.58071445	Eh
One Electron Energy	-6082.52020970	Eh
Two Electron Energy	2627.93949525	Eh
Potential Energy	-2534.60589848	Eh
Kinetic Energy	1264.94622338	Eh
Virial Ratio	2.00372621
Dispersion correction	-0.023286667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.28769	44.57701	-0.71068
y	-2.31002	2.36443	0.05441
z	-1.37341	1.27642	-0.09699
μ [Debye]			1.82838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.6596751	Eh
Final Single Point Energy	-1269.68296176
Nuclear Repulsion	2184.92103936	Eh
Dispersion correction	-0.023286667	Eh

Report data

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