lactofen_CONF190_octanol

Title:	lactofen_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363280
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
lactofen_CONF190_octanol
Cl	-1.811618	1.030176	2.161687
F	-4.621744	5.426063	1.505060
F	-5.005195	5.663612	-0.597077
F	-6.178425	4.283980	0.557870
O	2.592894	-2.646310	0.641249
O	-1.459491	0.478349	-0.714859
O	2.927565	-5.969537	-0.493539
O	2.965365	-2.513300	-1.564082
O	1.102110	-4.670898	-0.390275
O	4.590055	-0.597461	0.031934
O	4.627435	1.535702	0.055916
N	4.044683	0.482796	-0.033408
C	1.926806	-0.695234	-0.429872
C	3.138198	-3.963776	0.681985
C	-0.120433	0.551298	-0.543572
C	2.613567	0.498893	-0.225738
C	0.556284	-0.664086	-0.588138
C	0.569050	1.742526	-0.351177
C	2.588166	-2.034901	-0.529894
C	-2.250996	1.555952	-0.443294
C	1.940104	1.709731	-0.191947
C	-3.963771	3.663964	0.089351
C	3.153807	-4.396338	2.135423
C	-2.526129	1.916491	0.872060
C	-2.834241	2.250461	-1.487494
C	2.259995	-4.889970	-0.143735
C	-3.379561	2.970981	1.142305
C	-3.698015	3.300288	-1.224009
C	-4.938003	4.763626	0.387689
C	2.258010	-6.980223	-1.271676
C	2.238656	-6.630442	-2.740859
H	4.155257	-3.958794	0.281334
H	0.000976	-1.581620	-0.741457
H	0.060110	2.696782	-0.325432
H	2.474372	2.636528	-0.040067
H	3.587739	-5.391190	2.223449
H	2.149015	-4.419451	2.557708
H	3.766505	-3.713517	2.723329
H	-2.618084	1.959749	-2.507258
H	-3.581045	3.235075	2.172180
H	-4.149494	3.824766	-2.055012
H	1.252426	-7.148602	-0.883703
H	2.839032	-7.884288	-1.097873
H	1.803369	-7.461902	-3.296783
H	3.246560	-6.467034	-3.123395
H	1.640099	-5.743807	-2.948014

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	C24	1.720238
F2	C29	1.336922
F3	C29	1.335760
F4	C29	1.340772
O5	C19	1.321143
O5	C14	1.426441
O6	C15	1.351938
O6	C20	1.364352
O7	C26	1.316616
O7	C30	1.440586
O8	C19	1.200287
O9	C26	1.203940
O10	N12	1.211881
O11	N12	1.206727
N12	C16	1.444072
C13	C19	1.497367
C13	C16	1.392570
C13	C17	1.379981
C14	C26	1.520161
C14	C23	1.516521
C14	H32	1.093140
C15	C18	1.389758
C15	C17	1.391794
C16	C21	1.385938
C17	H33	1.083394
C18	H34	1.081798
C18	C21	1.380659
C20	C24	1.391346
C20	C25	1.383066
C21	H35	1.080492
C22	C27	1.389330
C22	C29	1.499130
C22	C28	1.388453
C23	H38	1.089622
C23	H36	1.088933
C23	H37	1.090168
C24	C27	1.383231
C25	H39	1.082200
C25	C28	1.384798
C27	H40	1.082120
C28	H41	1.081423
C30	H43	1.088636
C30	C31	1.510371
C30	H42	1.090905
C31	H44	1.090803
C31	H45	1.090370
C31	H46	1.089635

Solvation input


CPCM Dielectric	-0.03692924Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.26608110	Eh
Nuclear Repulsion	3220.18031190	Eh
Electronic Energy	-5294.44639300	Eh
One Electron Energy	-9253.95276247	Eh
Two Electron Energy	3959.50636947	Eh
Potential Energy	-4141.80931533	Eh
Kinetic Energy	2067.54323423	Eh
Virial Ratio	2.00325161
Dispersion correction	-0.023305269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.37162	-34.62158	-1.24996
y	-52.84945	52.37565	-0.47380
z	-10.91065	10.89408	-0.01658
μ [Debye]			3.39799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2660811	Eh
Final Single Point Energy	-2074.28938637
CPCM Dielectric	-0.03692924	Eh
Nuclear Repulsion	3220.1803119	Eh
Dispersion correction	-0.023305269	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License