lactofen_CONF155_water

Title:	lactofen_CONF155_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363127
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_CONF155_water
Cl	-0.496023	1.541162	-2.489331
F	-5.767452	1.672588	0.647442
F	-5.284663	0.260097	-0.901857
F	-4.846724	-0.200424	1.153746
O	2.250839	-1.923841	-0.394568
O	0.268833	3.099868	-0.090315
O	-0.263302	-2.304236	0.131224
O	2.083247	-1.631456	1.825338
O	0.049628	-4.405173	0.846110
O	4.839515	-1.063350	0.576794
O	5.964030	0.645123	-0.034422
N	4.921590	0.098015	0.234913
C	2.484894	0.237945	0.408047
C	1.832633	-3.291034	-0.308660
C	1.373945	2.324791	0.019780
C	3.700931	0.861804	0.163436
C	1.317865	0.976858	0.350936
C	2.594870	2.949929	-0.212829
C	2.301596	-1.213657	0.719600
C	-0.969594	2.518354	-0.022425
C	3.758535	2.217604	-0.135699
C	-3.495270	1.408155	0.119186
C	2.860795	-4.201866	0.328980
C	-1.461784	1.768361	-1.083715
C	-1.743752	2.716504	1.107049
C	0.446192	-3.398602	0.313432
C	-2.724134	1.203223	-1.014183
C	-3.010292	2.167392	1.177490
C	-4.850176	0.785488	0.244559
C	-1.608094	-2.230065	0.647370
C	-2.609263	-2.797274	-0.328446
H	1.713917	-3.582341	-1.356128
H	0.373385	0.489187	0.556182
H	2.628662	4.003274	-0.455315
H	4.704956	2.707514	-0.312526
H	3.831535	-4.038707	-0.137653
H	2.587319	-5.239553	0.146177
H	2.958973	-4.058167	1.402220
H	-1.352335	3.303822	1.926768
H	-3.084685	0.615401	-1.846926
H	-3.605007	2.330776	2.066158
H	-1.778898	-1.165801	0.803541
H	-1.662979	-2.725670	1.616855
H	-3.613502	-2.644027	0.066818
H	-2.473368	-3.867310	-0.482303
H	-2.550981	-2.294569	-1.294005

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	1.720485
F2	C29	1.338154
F3	C29	1.333823
F4	C29	1.341140
O5	C14	1.432303
O5	C19	1.322236
O6	C15	1.354303
O6	C20	1.369843
O7	C30	1.442350
O7	C26	1.316897
O8	C19	1.202035
O9	C26	1.205900
O10	N12	1.213420
O11	N12	1.207704
N12	C16	1.441697
C13	C16	1.388445
C13	C17	1.382465
C13	C19	1.495932
C14	C26	1.523413
C14	H32	1.093683
C14	C23	1.514370
C15	C17	1.389148
C15	C18	1.391245
C16	C21	1.389602
C17	H33	1.082586
C18	C21	1.377086
C18	H34	1.081424
C20	C24	1.389632
C20	C25	1.383581
C21	H35	1.080274
C22	C29	1.496397
C22	C27	1.386064
C22	C28	1.389839
C23	H38	1.087259
C23	H36	1.089359
C23	H37	1.088577
C24	C27	1.384826
C25	C28	1.382248
C25	H39	1.081706
C27	H40	1.081200
C28	H41	1.081717
C30	H43	1.090201
C30	H42	1.089138
C30	C31	1.508735
C31	H46	1.090144
C31	H45	1.089549
C31	H44	1.090052

Solvation input


CPCM Dielectric	-0.04637775Eh
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	-2074.25219511	Eh
Nuclear Repulsion	3478.32190612	Eh
Electronic Energy	-5552.57410123	Eh
One Electron Energy	-9768.60628424	Eh
Two Electron Energy	4216.03218301	Eh
Potential Energy	-4141.79418024	Eh
Kinetic Energy	2067.54198512	Eh
Virial Ratio	2.00324550
Dispersion correction	-0.028509622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.55003	-16.45664	-1.90662
y	-19.20037	21.73550	2.53512
z	4.85449	-5.85730	-1.00281
μ [Debye]			8.45608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25219511	Eh
Final Single Point Energy	-2074.28070474
CPCM Dielectric	-0.04637775	Eh
Nuclear Repulsion	3478.32190612	Eh
Dispersion correction	-0.028509622	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License