indanofan_CONF31_water

Title:	indanofan_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367571
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_CONF31_water
Cl	-3.326358	1.695904	2.251849
O	0.885753	1.282274	-2.556838
O	0.593458	0.141210	2.319437
O	3.034542	-0.700089	-1.606642
C	0.484715	1.669657	-1.253232
C	1.597386	1.689427	-0.225014
C	2.024150	0.323086	0.358044
C	0.536464	2.643007	-2.346198
C	3.328029	0.506346	1.146171
C	-0.854643	1.152017	-0.830097
C	0.931277	-0.278109	1.236122
C	2.173627	-0.706507	-0.757233
C	0.384492	-1.462055	0.553952
C	1.099702	-1.704952	-0.613707
C	3.869472	-0.761732	1.788742
C	-1.424039	1.623693	0.348498
C	-1.533791	0.200820	-1.585184
C	-0.694812	-2.251583	0.916409
C	0.753535	-2.742477	-1.464974
C	-2.641302	1.116063	0.768476
C	-2.755608	-0.289443	-1.150877
C	-1.049903	-3.284347	0.062176
C	-0.335961	-3.525683	-1.114114
C	-3.319688	0.156153	0.035062
H	2.479651	2.138516	-0.686457
H	1.321415	2.344883	0.604309
H	-0.388453	2.969984	-2.812087
H	1.356606	3.354455	-2.391644
H	3.153641	1.266566	1.911118
H	4.073816	0.922501	0.465263
H	4.794906	-0.542331	2.320891
H	3.176256	-1.189508	2.514028
H	4.098232	-1.532241	1.051255
H	-0.919820	2.375919	0.940988
H	-1.107179	-0.177295	-2.503540
H	-1.254105	-2.060921	1.822706
H	1.305374	-2.931869	-2.376237
H	-3.271751	-1.039906	-1.734424
H	-1.896243	-3.913365	0.303241
H	-0.642355	-4.337040	-1.760645
H	-4.265066	-0.239717	0.379642

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	1.733757
O2	C8	1.420551
O2	C5	1.417845
O3	C11	1.209761
O4	C12	1.209426
C5	C8	1.464467
C5	C10	1.496955
C5	C6	1.515144
C6	C7	1.545630
C6	H25	1.092246
C6	H26	1.092501
C7	C9	1.534545
C7	C12	1.525204
C7	C11	1.525394
C8	H28	1.086672
C8	H27	1.086019
C9	H30	1.092254
C9	H29	1.092469
C9	C15	1.521210
C10	C17	1.391465
C10	C16	1.391322
C11	C13	1.471753
C12	C14	1.473366
C13	C18	1.385506
C13	C14	1.390666
C14	C19	1.385982
C15	H33	1.090826
C15	H31	1.089838
C15	H32	1.090679
C16	H34	1.082185
C16	C20	1.384124
C17	H35	1.080901
C17	C21	1.386296
C18	H36	1.081913
C18	C22	1.386508
C19	H37	1.082033
C19	C23	1.386909
C20	C24	1.385471
C21	H38	1.081723
C21	C24	1.386792
C22	H39	1.081697
C22	C23	1.397002
C23	H40	1.081748
C24	H41	1.081290

Solvation input


CPCM Dielectric	-0.03957081Eh
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	-1458.32214098	Eh
Nuclear Repulsion	2295.64847151	Eh
Electronic Energy	-3753.97061249	Eh
One Electron Energy	-6557.99445660	Eh
Two Electron Energy	2804.02384411	Eh
Potential Energy	-2911.68678112	Eh
Kinetic Energy	1453.36464014	Eh
Virial Ratio	2.00341105
Dispersion correction	-0.028299914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.91949	-16.96157	-1.04208
y	-4.60651	3.95591	-0.65061
z	-4.82888	4.22459	-0.60430
μ [Debye]			3.47993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32214098	Eh
Final Single Point Energy	-1458.35044089
CPCM Dielectric	-0.03957081	Eh
Nuclear Repulsion	2295.64847151	Eh
Dispersion correction	-0.028299914	Eh

Report data

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