lactofen_CONF67_octanol

Title:	lactofen_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363172
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_CONF67_octanol
Cl	-0.508649	2.622994	2.577566
F	-5.376358	1.464022	1.111304
F	-5.635179	2.358271	-0.828454
F	-4.903774	0.345584	-0.663577
O	1.891769	-1.801635	0.467411
O	0.486859	3.383073	-0.069752
O	-0.545762	-4.270403	-0.258706
O	1.906251	-1.628546	-1.768782
O	-0.707101	-2.044827	-0.111771
O	4.609150	-1.257123	-0.516867
O	5.920374	0.424584	-0.444353
N	4.817397	-0.065346	-0.449049
C	2.390334	0.282033	-0.435435
C	1.383712	-3.131655	0.406186
C	1.500333	2.493552	-0.166782
C	3.672753	0.810599	-0.360956
C	1.299422	1.128802	-0.337298
C	2.787909	3.018093	-0.093876
C	2.074673	-1.163619	-0.675863
C	-0.803334	2.933569	-0.077241
C	3.872175	2.175634	-0.192209
C	-3.428234	2.069529	-0.072864
C	1.517521	-3.729940	1.794350
C	-1.408782	2.554166	1.112958
C	-1.511480	2.884129	-1.265573
C	-0.072690	-3.064695	-0.028446
C	-2.724930	2.122529	1.121119
C	-2.824729	2.452071	-1.265619
C	-4.837984	1.562170	-0.105840
C	-1.936976	-4.396921	-0.615156
C	-2.234234	-5.864042	-0.781955
H	1.953842	-3.727469	-0.311953
H	0.302595	0.710993	-0.399331
H	2.933969	4.081573	0.040814
H	4.869750	2.586455	-0.132101
H	1.153956	-4.755653	1.796899
H	0.952713	-3.161557	2.533443
H	2.565125	-3.749590	2.092365
H	-1.030775	3.184682	-2.187415
H	-3.177225	1.827439	2.057871
H	-3.364159	2.415273	-2.202731
H	-2.123518	-3.849478	-1.541004
H	-2.554247	-3.957974	0.171000
H	-1.635145	-6.310167	-1.576147
H	-3.284010	-5.985102	-1.049561
H	-2.060472	-6.418385	0.140788

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	1.720481
F2	C29	1.334511
F3	C29	1.338457
F4	C29	1.339955
O5	C14	1.425070
O5	C19	1.321966
O6	C15	1.351959
O6	C20	1.366275
O7	C26	1.315503
O7	C30	1.441714
O8	C19	1.199581
O9	C26	1.203973
O10	N12	1.211734
O11	N12	1.206902
N12	C16	1.444039
C13	C16	1.389074
C13	C17	1.384463
C13	C19	1.499119
C14	C26	1.521347
C14	C23	1.517514
C14	H32	1.093511
C15	C18	1.392232
C15	C17	1.389958
C16	C21	1.389808
C17	H33	1.082625
C18	H34	1.081880
C18	C21	1.376604
C20	C24	1.388196
C20	C25	1.384214
C21	H35	1.080529
C22	C29	1.498631
C22	C27	1.386738
C22	C28	1.390403
C23	H38	1.089345
C23	H37	1.090104
C23	H36	1.088243
C24	C27	1.385144
C25	C28	1.382497
C25	H39	1.082221
C27	H40	1.081274
C28	H41	1.081905
C30	H43	1.091668
C30	C31	1.506197
C30	H42	1.091644
C31	H44	1.090264
C31	H45	1.090091
C31	H46	1.090387

Solvation input


CPCM Dielectric	-0.03608483Eh
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	-2074.26705865	Eh
Nuclear Repulsion	3357.49341554	Eh
Electronic Energy	-5431.76047419	Eh
One Electron Energy	-9528.94657107	Eh
Two Electron Energy	4097.18609688	Eh
Potential Energy	-4141.80734107	Eh
Kinetic Energy	2067.54028242	Eh
Virial Ratio	2.00325352
Dispersion correction	-0.023730387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.65426	-14.17479	-1.52054
y	-34.89383	35.12777	0.23394
z	-3.88909	4.41422	0.52513
μ [Debye]			4.13191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26705865	Eh
Final Single Point Energy	-2074.29078904
CPCM Dielectric	-0.03608483	Eh
Nuclear Repulsion	3357.49341554	Eh
Dispersion correction	-0.023730387	Eh

Report data

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