lactofen_CONF87_water

Title:	lactofen_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363032
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_CONF87_water
Cl	-0.456579	2.525441	2.459977
F	-5.319612	1.151824	1.166460
F	-5.674009	2.046658	-0.757662
F	-4.871381	0.058501	-0.629953
O	1.937358	-1.772181	0.549485
O	0.411716	3.325499	-0.227464
O	-0.216097	-4.435226	-0.360302
O	2.153314	-1.692594	-1.682571
O	-0.570116	-2.227407	-0.264394
O	4.715806	-1.165503	-0.269273
O	5.963484	0.564497	-0.339106
N	4.877783	0.036161	-0.307561
C	2.443134	0.289567	-0.400332
C	1.525785	-3.137604	0.503354
C	1.462797	2.472107	-0.257941
C	3.701489	0.870999	-0.309316
C	1.317838	1.094268	-0.373844
C	2.725901	3.050576	-0.176094
C	2.201420	-1.174334	-0.599219
C	-0.859380	2.816095	-0.183976
C	3.844533	2.248617	-0.202234
C	-3.438078	1.833098	-0.084100
C	1.534286	-3.661586	1.926922
C	-1.402698	2.410189	1.027758
C	-1.605924	2.733245	-1.345975
C	0.129580	-3.195224	-0.094100
C	-2.694924	1.915563	1.083650
C	-2.898503	2.244739	-1.297335
C	-4.827037	1.274156	-0.067697
C	-1.539760	-4.677099	-0.884524
C	-1.688425	-6.161379	-1.088844
H	2.214469	-3.721859	-0.112233
H	0.340201	0.635774	-0.453309
H	2.826241	4.123620	-0.086160
H	4.822488	2.701414	-0.128118
H	0.832035	-3.118797	2.559155
H	2.533401	-3.570999	2.350606
H	1.264633	-4.715602	1.936950
H	-1.173536	3.053578	-2.284423
H	-3.099077	1.600410	2.035649
H	-3.470406	2.184799	-2.213578
H	-1.656561	-4.136919	-1.825192
H	-2.281374	-4.301553	-0.177782
H	-0.957155	-6.547161	-1.798932
H	-2.680847	-6.362984	-1.491157
H	-1.591129	-6.709846	-0.151987

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	1.720371
F2	C29	1.334443
F3	C29	1.337973
F4	C29	1.340118
O5	C14	1.426850
O5	C19	1.321617
O6	C15	1.354244
O6	C20	1.370062
O7	C26	1.314519
O7	C30	1.444090
O8	C19	1.201898
O9	C26	1.206335
O10	N12	1.213136
O11	N12	1.207841
N12	C16	1.442437
C13	C16	1.389174
C13	C17	1.383668
C13	C19	1.496993
C14	C26	1.519756
C14	C23	1.516963
C14	H32	1.092972
C15	C17	1.390283
C15	C18	1.391674
C16	C21	1.389158
C17	H33	1.082731
C18	C21	1.376648
C18	H34	1.081471
C20	C24	1.388616
C20	C25	1.383631
C21	H35	1.080238
C22	C29	1.497295
C22	C27	1.386621
C22	C28	1.390154
C23	H37	1.089011
C23	H36	1.089722
C23	H38	1.088009
C24	C27	1.384784
C25	C28	1.382666
C25	H39	1.081784
C27	H40	1.081186
C28	H41	1.081743
C30	H42	1.091006
C30	C31	1.505634
C30	H43	1.091105
C31	H45	1.089680
C31	H44	1.089866
C31	H46	1.089947

Solvation input


CPCM Dielectric	-0.04350888Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.25701259	Eh
Nuclear Repulsion	3358.23092329	Eh
Electronic Energy	-5432.48793588	Eh
One Electron Energy	-9530.55924629	Eh
Two Electron Energy	4098.07131041	Eh
Potential Energy	-4141.79106866	Eh
Kinetic Energy	2067.53405608	Eh
Virial Ratio	2.00325168
Dispersion correction	-0.023734090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.08012	-15.71053	-1.63042
y	-34.56129	34.80707	0.24578
z	-4.89495	5.33128	0.43633
μ [Debye]			4.33527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25701259	Eh
Final Single Point Energy	-2074.28074668
CPCM Dielectric	-0.04350888	Eh
Nuclear Repulsion	3358.23092329	Eh
Dispersion correction	-0.023734090	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License