lactofen_CONF2_octanol

Title:	lactofen_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363274
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_CONF2_octanol
Cl	-0.291642	1.822762	2.381772
F	-4.948525	0.044268	0.844620
F	-5.488265	1.137385	-0.929332
F	-4.294252	-0.640377	-1.084070
O	2.063749	-1.794706	0.268166
O	0.394576	3.237339	-0.123461
O	-0.805166	-3.828906	-0.138289
O	2.253264	-1.552810	-1.957956
O	-0.500229	-1.620906	-0.300174
O	4.856836	-1.079149	-0.412421
O	6.034764	0.647124	0.024615
N	4.979213	0.108709	-0.204635
C	2.562174	0.325308	-0.522822
C	1.389020	-3.045808	0.161371
C	1.497186	2.451968	-0.196792
C	3.783021	0.915914	-0.226702
C	1.421656	1.106327	-0.529174
C	2.724072	3.044924	0.080743
C	2.325184	-1.120278	-0.842596
C	-0.825515	2.619965	-0.138265
C	3.867050	2.274151	0.057720
C	-3.243322	1.273629	-0.230353
C	1.587548	-3.787960	1.468764
C	-1.263783	1.895050	0.964799
C	-1.619470	2.705266	-1.268919
C	-0.076351	-2.734470	-0.122015
C	-2.467427	1.212412	0.918222
C	-2.831070	2.038469	-1.315499
C	-4.497029	0.458832	-0.341772
C	-2.225918	-3.702724	-0.358417
C	-2.962108	-3.287429	0.893563
H	1.792544	-3.639820	-0.664171
H	0.475611	0.646399	-0.777884
H	2.780988	4.097069	0.325967
H	4.819126	2.735104	0.279110
H	1.120321	-4.769265	1.419415
H	1.162721	-3.244490	2.312994
H	2.651044	-3.939224	1.650134
H	-1.276002	3.280909	-2.118663
H	-2.775192	0.636423	1.780087
H	-3.430057	2.106387	-2.214053
H	-2.536378	-4.696365	-0.676028
H	-2.412984	-3.013200	-1.182716
H	-4.033586	-3.291869	0.690508
H	-2.690938	-2.286262	1.226565
H	-2.778745	-3.985327	1.711014

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	1.719912
F2	C29	1.335379
F3	C29	1.337240
F4	C29	1.341784
O5	C14	1.425455
O5	C19	1.325516
O6	C15	1.355704
O6	C20	1.367476
O7	C26	1.315000
O7	C30	1.443231
O8	C19	1.198451
O9	C26	1.204756
O10	N12	1.212088
O11	N12	1.206911
N12	C16	1.443240
C13	C17	1.382321
C13	C16	1.388153
C13	C19	1.499379
C14	C26	1.524648
C14	C23	1.516403
C14	H32	1.094167
C15	C17	1.388140
C15	C18	1.390637
C16	C21	1.390239
C17	H33	1.080922
C18	C21	1.378775
C18	H34	1.081843
C20	C24	1.390802
C20	C25	1.384203
C21	H35	1.080713
C22	C29	1.499363
C22	C27	1.387438
C22	C28	1.390134
C23	H38	1.089403
C23	H37	1.090212
C23	H36	1.087978
C24	C27	1.384530
C25	C28	1.383749
C25	H39	1.082312
C27	H40	1.081339
C28	H41	1.082034
C30	H43	1.090828
C30	H42	1.088386
C30	C31	1.510596
C31	H45	1.089385
C31	H46	1.090371
C31	H44	1.090558

Solvation input


CPCM Dielectric	-0.03413519Eh
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	-2074.26218657	Eh
Nuclear Repulsion	3494.03275077	Eh
Electronic Energy	-5568.29493734	Eh
One Electron Energy	-9802.06824695	Eh
Two Electron Energy	4233.77330961	Eh
Potential Energy	-4141.79774818	Eh
Kinetic Energy	2067.53556161	Eh
Virial Ratio	2.00325345
Dispersion correction	-0.027570323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.78815	-9.96174	-2.17359
y	-21.56883	21.99092	0.42210
z	1.32467	-0.65741	0.66726
μ [Debye]			5.87803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26218657	Eh
Final Single Point Energy	-2074.28975689
CPCM Dielectric	-0.03413519	Eh
Nuclear Repulsion	3494.03275077	Eh
Dispersion correction	-0.027570323	Eh

Report data

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