lactofen_CONF361_water

Title:	lactofen_CONF361_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363069
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_CONF361_water
Cl	-2.656930	1.629347	2.853900
F	-5.116161	5.540621	0.488928
F	-4.185835	5.791248	-1.434679
F	-5.844009	4.445784	-1.213699
O	3.000583	-2.579534	0.588015
O	-1.231038	0.632246	0.536902
O	2.681371	-6.024614	-0.118873
O	2.476326	-2.672560	-1.588850
O	1.132444	-4.531758	0.500135
O	4.627618	-0.702499	-0.960498
O	4.688010	1.414902	-1.227259
N	4.107242	0.393453	-0.947040
C	1.995459	-0.700098	-0.346785
C	3.463689	-3.929292	0.559379
C	0.068675	0.637545	0.155467
C	2.716992	0.469556	-0.566896
C	0.665468	-0.610673	0.014477
C	0.797569	1.803812	-0.048489
C	2.546090	-2.077297	-0.546819
C	-2.044602	1.683584	0.231355
C	2.124725	1.714015	-0.414756
C	-3.785277	3.768650	-0.306231
C	4.080537	-4.223076	1.913386
C	-2.805059	2.239234	1.251650
C	-2.170620	2.161728	-1.065191
C	2.280171	-4.845094	0.300210
C	-3.683946	3.275859	0.985306
C	-3.035728	3.205330	-1.333964
C	-4.731297	4.887816	-0.611429
C	1.683917	-7.044628	-0.338701
C	2.391926	-8.280354	-0.827909
H	4.212086	-4.053134	-0.227040
H	0.081594	-1.507235	0.182080
H	0.352014	2.780265	0.083878
H	2.690622	2.621406	-0.566636
H	3.351310	-4.119716	2.716314
H	4.910673	-3.543926	2.100757
H	4.470388	-5.238958	1.929513
H	-1.592811	1.717981	-1.865998
H	-4.265561	3.691918	1.796178
H	-3.116924	3.566349	-2.350544
H	0.962068	-6.687688	-1.074898
H	1.154847	-7.236905	0.596219
H	2.909966	-8.101868	-1.770176
H	1.654831	-9.064942	-0.996666
H	3.110462	-8.650577	-0.096788

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	1.720787
F2	C29	1.336061
F3	C29	1.338454
F4	C29	1.340242
O5	C19	1.321610
O5	C14	1.427282
O6	C20	1.364022
O6	C15	1.354539
O7	C30	1.443491
O7	C26	1.314481
O8	C19	1.202096
O9	C26	1.206411
O10	N12	1.213294
O11	N12	1.207962
N12	C16	1.443294
C13	C19	1.496625
C13	C16	1.391815
C13	C17	1.381080
C14	C23	1.516623
C14	C26	1.518742
C14	H32	1.092653
C15	C17	1.390715
C15	C18	1.390346
C16	C21	1.386580
C17	H33	1.082970
C18	H34	1.081435
C18	C21	1.379695
C20	C25	1.387636
C20	C24	1.388540
C21	H35	1.080123
C22	C27	1.386066
C22	C28	1.391182
C22	C29	1.496874
C23	H37	1.088797
C23	H38	1.088237
C23	H36	1.089564
C24	C27	1.384909
C25	C28	1.381939
C25	H39	1.082620
C27	H40	1.081154
C28	H41	1.081833
C30	C31	1.505862
C30	H42	1.091081
C30	H43	1.091312
C31	H45	1.089663
C31	H46	1.089907
C31	H44	1.089995

Solvation input


CPCM Dielectric	-0.04553478Eh
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	-2074.25681098	Eh
Nuclear Repulsion	3172.24045330	Eh
Electronic Energy	-5246.49726428	Eh
One Electron Energy	-9157.80657160	Eh
Two Electron Energy	3911.30930732	Eh
Potential Energy	-4141.78226328	Eh
Kinetic Energy	2067.52545230	Eh
Virial Ratio	2.00325576
Dispersion correction	-0.022339748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.35654	-37.87014	-0.51360
y	-58.50526	57.84306	-0.66220
z	-1.42009	2.09221	0.67212
μ [Debye]			2.73057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25681098	Eh
Final Single Point Energy	-2074.27915073
CPCM Dielectric	-0.04553478	Eh
Nuclear Repulsion	3172.2404533	Eh
Dispersion correction	-0.022339748	Eh

Report data

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