Fluxametamide_CONF31_gas

Title:	Fluxametamide_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348408
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H16Cl2F3N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Fluxametamide_CONF31_gas
Cl	5.335280	1.499091	-3.144304
Cl	4.963029	3.078564	1.967726
F	3.713889	-1.807900	2.172990
F	2.513720	-3.324214	1.228847
F	4.307957	-2.622337	0.267169
O	1.999070	-1.747652	-0.932860
O	-6.116720	-0.531890	1.598333
O	-9.254859	1.288542	-1.560312
N	0.645734	-1.658254	-1.036530
N	-6.096296	0.287275	-0.510994
N	-7.900879	1.117531	-1.620613
C	2.457825	-1.154672	0.281559
C	1.175676	-0.783727	1.041540
C	3.356529	0.028594	-0.025080
C	0.148465	-1.135876	0.008564
C	3.261991	-2.247951	0.993315
C	-1.289004	-0.918515	0.148371
C	3.696693	0.919500	0.986561
C	3.867331	0.203580	-1.303371
C	-1.800236	-0.367927	1.319169
C	-2.170215	-1.253183	-0.877987
C	-3.159494	-0.142401	1.508683
C	4.705765	1.277755	-1.554858
C	4.540879	1.979978	0.707192
C	-4.025946	-0.460099	0.457597
C	-3.518836	-1.013867	-0.718576
C	5.057193	2.176362	-0.562658
C	-3.629664	0.435395	2.811860
C	-5.498075	-0.252485	0.597882
C	-7.453187	0.533023	-0.591821
C	-9.699752	1.944713	-2.722178
H	1.142256	0.274730	1.301786
H	1.022769	-1.351084	1.962675
H	3.315706	0.802190	1.991791
H	3.614459	-0.478848	-2.100800
H	-1.126318	-0.101313	2.124746
H	-1.796865	-1.695285	-1.791131
H	-4.194710	-1.296147	-1.516765
H	5.714788	3.007622	-0.772415
H	-4.164125	-0.307219	3.402059
H	-4.309672	1.274653	2.670768
H	-2.783050	0.790315	3.398148
H	-5.529002	0.612011	-1.278478
H	-8.050937	0.199295	0.250217
H	-9.496631	1.362951	-3.625217
H	-9.247707	2.933828	-2.832993
H	-10.776473	2.058814	-2.610446

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.723838
Cl2	C24	1.724543
F3	C16	1.337718
F4	C16	1.331813
F5	C16	1.327214
O6	C12	1.427198
O6	N9	1.360242
O7	C29	1.209004
O8	N11	1.366068
O8	C31	1.406564
N9	C15	1.269794
N10	H43	1.008121
N10	C30	1.381332
N10	C29	1.370699
N11	C30	1.265105
C12	C13	1.535929
C12	C16	1.532494
C12	C14	1.517173
C13	H33	1.092595
C13	C15	1.498736
C13	H32	1.090494
C14	C18	1.390267
C14	C19	1.387648
C15	C17	1.460517
C17	C21	1.393537
C17	C20	1.391141
C18	C24	1.383947
C18	H34	1.081388
C19	C23	1.385666
C19	H35	1.079604
C20	C22	1.390813
C20	H36	1.083606
C21	C26	1.378935
C21	H37	1.081053
C22	C25	1.398733
C22	C28	1.501059
C23	C27	1.384000
C24	C27	1.384798
C25	C29	1.493301
C25	C26	1.395422
C26	H38	1.083325
C27	H39	1.080473
C28	H41	1.089345
C28	H42	1.089246
C28	H40	1.088788
C30	H44	1.085222
C31	H45	1.093245
C31	H47	1.088500
C31	H46	1.093148

Total SCF energy

	Value	Units
Total Energy	-2381.72214183	Eh
Nuclear Repulsion	3236.30970066	Eh
Electronic Energy	-5618.03184249	Eh
One Electron Energy	-9707.77969696	Eh
Two Electron Energy	4089.74785447	Eh
Potential Energy	-4756.52205692	Eh
Kinetic Energy	2374.79991509	Eh
Virial Ratio	2.00291487
Dispersion correction	-0.023027466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.58392	67.31287	-0.27104
y	8.59219	-7.63222	0.95998
z	-1.31192	1.32998	0.01806
μ [Debye]			2.53588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.72214183	Eh
Final Single Point Energy	-2381.74516929
Nuclear Repulsion	3236.30970066	Eh
Dispersion correction	-0.023027466	Eh

Report data

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