lactofen_CONF130_octanol

Title:	lactofen_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363311
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_CONF130_octanol
Cl	-0.551636	2.670455	2.570757
F	-5.326751	1.088914	1.101878
F	-5.378396	1.082236	-1.047660
F	-4.559590	-0.596993	0.012603
O	2.066545	-1.929062	0.633140
O	0.509862	3.020737	-0.126685
O	-0.267795	-4.382054	-0.416613
O	2.692381	-1.945329	-1.520581
O	-0.273527	-2.151330	-0.596316
O	5.097768	-1.161628	-0.062173
O	6.157574	0.542551	-0.794649
N	5.148456	-0.007325	-0.424430
C	2.701913	0.100337	-0.310656
C	1.543182	-3.252114	0.544696
C	1.605307	2.232153	-0.209476
C	3.923145	0.756809	-0.391217
C	1.538976	0.844115	-0.206942
C	2.831158	2.883748	-0.301043
C	2.526822	-1.376936	-0.477099
C	-0.731427	2.450212	-0.103041
C	3.990161	2.143294	-0.388540
C	-3.276628	1.369459	-0.027713
C	1.341230	-3.753949	1.961500
C	-1.366502	2.248224	1.115123
C	-1.366034	2.102666	-1.283086
C	0.231935	-3.180252	-0.226960
C	-2.643434	1.714226	1.158116
C	-2.637770	1.559019	-1.247581
C	-4.637555	0.741466	0.011644
C	-1.525294	-4.503832	-1.112356
C	-2.707197	-4.194706	-0.224619
H	2.239328	-3.908260	0.014572
H	0.588111	0.330830	-0.153202
H	2.874320	3.964671	-0.294822
H	4.942680	2.651435	-0.439545
H	2.290436	-3.744019	2.496093
H	0.980404	-4.780409	1.948758
H	0.624641	-3.141341	2.508805
H	-0.862645	2.259666	-2.228472
H	-3.123666	1.571756	2.116793
H	-3.115943	1.288073	-2.178981
H	-1.549399	-5.542183	-1.437598
H	-1.517123	-3.873836	-2.003024
H	-2.699314	-4.808846	0.676450
H	-3.623929	-4.420998	-0.770730
H	-2.748775	-3.145950	0.067288

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	1.720801
F2	C29	1.335785
F3	C29	1.336823
F4	C29	1.340728
O5	C14	1.425552
O5	C19	1.322622
O6	C15	1.352301
O6	C20	1.366329
O7	C26	1.315305
O7	C30	1.442287
O8	C19	1.199723
O9	C26	1.204407
O10	N12	1.210874
O11	N12	1.207371
N12	C16	1.444434
C13	C16	1.388832
C13	C17	1.384335
C13	C19	1.496895
C14	C26	1.523150
C14	C23	1.516561
C14	H32	1.093699
C15	C17	1.389624
C15	C18	1.391284
C16	C21	1.388106
C17	H33	1.081894
C18	H34	1.081802
C18	C21	1.378120
C20	C25	1.384204
C20	C24	1.388540
C21	H35	1.080787
C22	C27	1.387800
C22	C28	1.390018
C22	C29	1.499349
C23	H36	1.089440
C23	H38	1.090106
C23	H37	1.088107
C24	C27	1.384759
C25	H39	1.082499
C25	C28	1.383519
C27	H40	1.081657
C28	H41	1.081465
C30	H43	1.090986
C30	H42	1.088364
C30	C31	1.510143
C31	H46	1.089416
C31	H44	1.090484
C31	H45	1.090799

Solvation input


CPCM Dielectric	-0.03507188Eh
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	-2074.26502295	Eh
Nuclear Repulsion	3394.88929916	Eh
Electronic Energy	-5469.15432211	Eh
One Electron Energy	-9603.49882732	Eh
Two Electron Energy	4134.34450521	Eh
Potential Energy	-4141.80310285	Eh
Kinetic Energy	2067.53807991	Eh
Virial Ratio	2.00325360
Dispersion correction	-0.024737549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.09232	-12.20504	-2.11272
y	-28.49364	28.61751	0.12387
z	-3.69067	4.13178	0.44111
μ [Debye]			5.49493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26502295	Eh
Final Single Point Energy	-2074.2897605
CPCM Dielectric	-0.03507188	Eh
Nuclear Repulsion	3394.88929916	Eh
Dispersion correction	-0.024737549	Eh

Report data

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