indanofan_CONF3_water

Title:	indanofan_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367572
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17ClO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
indanofan_CONF3_water
Cl	-3.797165	-0.980729	-0.793931
O	0.684287	1.313853	-2.368812
O	0.919448	0.596277	2.509661
O	2.869087	-0.734293	-1.558017
C	0.538509	1.874706	-1.074828
C	1.791323	1.852593	-0.221772
C	2.161700	0.497751	0.419484
C	0.524251	2.722228	-2.268524
C	3.550185	0.613734	1.065188
C	-0.763815	1.575954	-0.399345
C	1.123592	0.056952	1.446000
C	2.113971	-0.616766	-0.620566
C	0.437746	-1.138943	0.931762
C	1.003842	-1.522249	-0.278894
C	4.040445	-0.649121	1.758125
C	-1.603236	0.579219	-0.884730
C	-1.128098	2.284655	0.741891
C	-0.643319	-1.818337	1.471258
C	0.501407	-2.596352	-0.997503
C	-2.773852	0.288404	-0.204136
C	-2.303565	1.979645	1.407644
C	-1.153942	-2.886374	0.750602
C	-0.589796	-3.269069	-0.469575
C	-3.136114	0.970132	0.945688
H	2.635934	2.166693	-0.839152
H	1.702647	2.594684	0.575024
H	-0.420512	3.115860	-2.631217
H	1.400298	3.316249	-2.514010
H	3.517766	1.439651	1.779543
H	4.258200	0.907757	0.287422
H	3.386363	-0.957974	2.574460
H	4.132670	-1.489319	1.068528
H	5.027200	-0.477199	2.187558
H	-1.337648	0.014182	-1.767640
H	-0.488708	3.071193	1.121868
H	-1.087412	-1.515019	2.409965
H	0.936254	-2.894337	-1.942416
H	-2.576909	2.528424	2.298825
H	-2.006667	-3.431930	1.131084
H	-1.015603	-4.104747	-1.008465
H	-4.047841	0.724402	1.472686

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	C20	1.733703
O2	C8	1.420982
O2	C5	1.417816
O3	C11	1.209926
O4	C12	1.209474
C5	C8	1.464038
C5	C6	1.515829
C5	C10	1.497190
C6	H26	1.092450
C6	H25	1.092330
C6	C7	1.544016
C7	C12	1.525166
C7	C11	1.525027
C7	C9	1.535668
C8	H28	1.086546
C8	H27	1.085850
C9	H30	1.092087
C9	H29	1.092471
C9	C15	1.521617
C10	C17	1.391898
C10	C16	1.390578
C11	C13	1.471391
C12	C14	1.472761
C13	C18	1.386122
C13	C14	1.390351
C14	C19	1.386556
C15	H32	1.090863
C15	H33	1.089796
C15	H31	1.090695
C16	C20	1.384963
C16	H34	1.081357
C17	C21	1.384912
C17	H35	1.082517
C18	C22	1.385924
C18	H36	1.081846
C19	C23	1.386355
C19	H37	1.082011
C20	C24	1.384948
C21	C24	1.387681
C21	H38	1.081702
C22	H39	1.081452
C22	C23	1.397694
C23	H40	1.081699
C24	H41	1.081368

Solvation input


CPCM Dielectric	-0.03802229Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1458.32214256	Eh
Nuclear Repulsion	2310.53162817	Eh
Electronic Energy	-3768.85377073	Eh
One Electron Energy	-6587.82699535	Eh
Two Electron Energy	2818.97322462	Eh
Potential Energy	-2911.68611437	Eh
Kinetic Energy	1453.36397181	Eh
Virial Ratio	2.00341151
Dispersion correction	-0.028818748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.50985	-19.27990	-0.77005
y	6.08919	-5.62633	0.46286
z	6.96469	-6.24283	0.72185
μ [Debye]			2.92945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32214256	Eh
Final Single Point Energy	-1458.35096131
CPCM Dielectric	-0.03802229	Eh
Nuclear Repulsion	2310.53162817	Eh
Dispersion correction	-0.028818748	Eh

Report data

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