lactofen_CONF226_water

Title:	lactofen_CONF226_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363102
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_CONF226_water
Cl	-1.351812	2.539207	-2.725181
F	-5.444763	1.454132	1.833487
F	-5.851912	1.508968	-0.275953
F	-5.118735	-0.296527	0.631785
O	2.632233	-2.171219	-0.642036
O	0.281522	2.712429	-0.333579
O	0.144637	-2.975966	-0.542967
O	2.009946	-2.112425	1.513942
O	0.700152	-5.062038	0.047294
O	4.868731	-1.278870	0.975584
O	5.982138	0.525696	0.732014
N	4.943562	-0.090534	0.742525
C	2.522118	-0.087622	0.368610
C	2.416991	-3.584427	-0.735470
C	1.381032	1.978455	-0.046611
C	3.716805	0.615674	0.465251
C	1.349179	0.597597	0.108492
C	2.579622	2.677968	0.049926
C	2.396554	-1.572243	0.512206
C	-0.972410	2.234471	-0.078321
C	3.747540	1.994661	0.305013
C	-3.591572	1.471738	0.387514
C	3.477162	-4.397359	-0.022888
C	-1.872838	2.151566	-1.132133
C	-1.377510	1.910044	1.206553
C	0.995712	-3.958958	-0.340812
C	-3.186827	1.779862	-0.902559
C	-2.684539	1.523301	1.439516
C	-5.002546	1.039521	0.642012
C	-1.238490	-3.165188	-0.178918
C	-1.871844	-1.803673	-0.041353
H	2.491400	-3.778446	-1.809148
H	0.422154	0.047270	0.009596
H	2.592947	3.752207	-0.073383
H	4.674599	2.543073	0.386766
H	4.466063	-4.069805	-0.340256
H	3.380538	-5.444189	-0.305173
H	3.414383	-4.328827	1.060897
H	-0.676154	1.975316	2.028418
H	-3.873974	1.732578	-1.736466
H	-2.982316	1.277380	2.449484
H	-1.302368	-3.716049	0.759968
H	-1.724365	-3.756571	-0.956770
H	-1.410429	-1.233650	0.765578
H	-2.925586	-1.929766	0.203457
H	-1.809443	-1.225923	-0.963830

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	1.720330
F2	C29	1.336814
F3	C29	1.335838
F4	C29	1.341130
O5	C14	1.432556
O5	C19	1.321587
O6	C20	1.365996
O6	C15	1.352771
O7	C30	1.442698
O7	C26	1.315853
O8	C19	1.201972
O9	C26	1.206137
O10	N12	1.213284
O11	N12	1.207680
N12	C16	1.442409
C13	C16	1.389691
C13	C17	1.383102
C13	C19	1.496825
C14	H32	1.093602
C14	C26	1.521861
C14	C23	1.514131
C15	C18	1.391135
C15	C17	1.389907
C16	C21	1.388606
C17	H33	1.082597
C18	H34	1.081375
C18	C21	1.376957
C20	C25	1.385734
C20	C24	1.388583
C21	H35	1.080221
C22	C28	1.389991
C22	C27	1.386740
C22	C29	1.497474
C23	H37	1.088519
C23	H38	1.087763
C23	H36	1.089008
C24	C27	1.384715
C25	H39	1.082415
C25	C28	1.382811
C27	H40	1.081576
C28	H41	1.081288
C30	H43	1.091266
C30	C31	1.507907
C30	H42	1.090429
C31	H45	1.089130
C31	H46	1.090254
C31	H44	1.090398

Solvation input


CPCM Dielectric	-0.04645772Eh
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	-2074.25379044	Eh
Nuclear Repulsion	3407.25300319	Eh
Electronic Energy	-5481.50679363	Eh
One Electron Energy	-9626.39244398	Eh
Two Electron Energy	4144.88565035	Eh
Potential Energy	-4141.78419957	Eh
Kinetic Energy	2067.53040913	Eh
Virial Ratio	2.00325189
Dispersion correction	-0.027957883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.44585	-22.80190	-1.35605
y	-22.46003	24.71443	2.25441
z	2.85164	-3.82548	-0.97384
μ [Debye]			7.13046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25379044	Eh
Final Single Point Energy	-2074.28174832
CPCM Dielectric	-0.04645772	Eh
Nuclear Repulsion	3407.25300319	Eh
Dispersion correction	-0.027957883	Eh

Report data

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