benefin_CONF5_gas

Title:	benefin_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378714
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_gas
F	4.201126	1.344729	0.891973
F	4.513384	-0.129990	-0.642954
F	4.178274	-0.754326	1.383717
O	0.081141	3.284734	-1.059560
O	0.144362	-3.416953	0.372010
O	-1.429289	2.593507	0.291072
O	-0.732033	-2.725592	-1.458866
N	-1.803432	-0.156762	-0.585180
N	-0.433848	2.439703	-0.369841
N	-0.133841	-2.556726	-0.426291
C	-2.637144	-1.146193	0.087464
C	-3.874808	-0.548065	0.749066
C	-0.463184	-0.074096	-0.355683
C	-2.427416	0.616860	-1.653589
C	-3.575773	0.330987	1.954934
C	0.245793	1.146596	-0.291752
C	0.357107	-1.206763	-0.155646
C	-3.110856	-0.259953	-2.694153
C	2.339593	0.086954	0.205290
C	1.607272	1.228109	-0.066016
C	1.695263	-1.137532	0.171095
C	-4.839442	0.873084	2.605531
C	3.814230	0.142351	0.463675
H	-2.940674	-1.935247	-0.604695
H	-2.048798	-1.620604	0.875095
H	-4.498620	-1.391986	1.059976
H	-4.476396	0.003002	0.019822
H	-3.137309	1.341538	-1.248201
H	-1.654049	1.187577	-2.167540
H	-2.929528	1.157656	1.660698
H	-3.009899	-0.252965	2.687809
H	-2.422018	-0.996608	-3.104731
H	-3.977821	-0.786723	-2.296504
H	-3.465416	0.369205	-3.510511
H	2.077245	2.201979	-0.050340
H	2.241715	-2.055333	0.342771
H	-5.408788	1.492018	1.910373
H	-5.494859	0.066916	2.939671
H	-4.605730	1.488330	3.473944

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	1.333732
F2	C23	1.337017
F3	C23	1.335303
O4	N9	1.206235
O5	N10	1.206098
O6	N9	1.204726
O7	N10	1.205222
N8	C13	1.362265
N8	C11	1.458252
N8	C14	1.459227
N9	C16	1.462920
N10	C17	1.461738
C11	H25	1.091595
C11	C12	1.525545
C11	H24	1.092621
C12	H27	1.094248
C12	H26	1.094536
C12	C15	1.521930
C13	C17	1.412737
C13	C16	1.413090
C14	H28	1.092449
C14	C18	1.522716
C14	H29	1.089936
C15	C22	1.521185
C15	H30	1.089766
C15	H31	1.094678
C16	C20	1.382471
C17	C21	1.379208
C18	H33	1.089605
C18	H32	1.088914
C18	H34	1.089951
C19	C20	1.382800
C19	C23	1.498127
C19	C21	1.384087
C20	H35	1.081454
C21	H36	1.081869
C22	H37	1.091091
C22	H39	1.089628
C22	H38	1.091388

Total SCF energy

	Value	Units
Total Energy	-1269.66348022	Eh
Nuclear Repulsion	2142.58584528	Eh
Electronic Energy	-3412.24932551	Eh
One Electron Energy	-5997.82557943	Eh
Two Electron Energy	2585.57625392	Eh
Potential Energy	-2534.58626060	Eh
Kinetic Energy	1264.92278037	Eh
Virial Ratio	2.00374782
Dispersion correction	-0.021368218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.05968	54.19918	-0.86050
y	-0.23797	0.20303	-0.03494
z	0.45478	-0.53331	-0.07853
μ [Debye]			2.19811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66348022	Eh
Final Single Point Energy	-1269.68484844
Nuclear Repulsion	2142.58584528	Eh
Dispersion correction	-0.021368218	Eh

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