indanofan_CONF82_water

Title:	indanofan_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367550
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_CONF82_water
Cl	-2.794332	-0.406695	-3.123876
O	0.503473	3.567478	-0.694856
O	1.779695	0.808054	2.363517
O	1.142999	-1.216479	-1.835585
C	0.554894	2.238009	-0.194797
C	1.811854	1.487295	-0.595021
C	1.971625	0.100069	0.041257
C	0.655193	3.379260	0.708149
C	3.442648	-0.388563	-0.059215
C	-0.727776	1.470551	-0.276376
C	1.492694	0.028196	1.483845
C	1.128185	-0.972062	-0.651260
C	0.586480	-1.127385	1.620550
C	0.348964	-1.687970	0.371950
C	4.460326	0.375652	0.772718
C	-1.153537	0.994917	-1.513681
C	-1.462973	1.166838	0.864216
C	-0.054575	-1.599016	2.754157
C	-0.542237	-2.736936	0.210181
C	-2.286598	0.204532	-1.584174
C	-2.598978	0.375467	0.774966
C	-0.944666	-2.651594	2.598441
C	-1.188234	-3.211502	1.342311
C	-3.017011	-0.118855	-0.450081
H	1.826729	1.359709	-1.681692
H	2.675301	2.106652	-0.348533
H	-0.194969	3.675741	1.315979
H	1.624925	3.647981	1.117446
H	3.716823	-0.331973	-1.115465
H	3.485290	-1.446133	0.214334
H	4.454847	1.446310	0.567537
H	4.316115	0.235309	1.842821
H	5.458915	0.008561	0.534544
H	-0.592177	1.225069	-2.410662
H	-1.141092	1.531025	1.831322
H	0.122007	-1.158149	3.726363
H	-0.737317	-3.164847	-0.764361
H	-3.158751	0.130641	1.667411
H	-1.467128	-3.042932	3.461006
H	-1.896712	-4.024141	1.254083
H	-3.894908	-0.746537	-0.518983

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	1.732650
O2	C5	1.421334
O2	C8	1.423681
O3	C11	1.210112
O4	C12	1.209374
C5	C8	1.458707
C5	C6	1.517794
C5	C10	1.496960
C6	H25	1.094236
C6	H26	1.090825
C6	C7	1.534527
C7	C9	1.553308
C7	C12	1.529848
C7	C11	1.521710
C8	H28	1.086331
C8	H27	1.086340
C9	C15	1.520462
C9	H30	1.093207
C9	H29	1.092721
C10	C16	1.392273
C10	C17	1.390578
C11	C13	1.474883
C12	C14	1.471961
C13	C14	1.389126
C13	C18	1.385082
C14	C19	1.385907
C15	H31	1.090155
C15	H32	1.088859
C15	H33	1.090258
C16	C20	1.383295
C16	H34	1.082899
C17	C21	1.387350
C17	H35	1.082374
C18	H36	1.082003
C18	C22	1.387238
C19	C23	1.387171
C19	H37	1.082080
C20	C24	1.387173
C21	C24	1.385585
C21	H38	1.081547
C22	C23	1.396669
C22	H39	1.081726
C23	H40	1.081715
C24	H41	1.081404

Solvation input


CPCM Dielectric	-0.03756842Eh
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	-1458.31946100	Eh
Nuclear Repulsion	2296.86697392	Eh
Electronic Energy	-3755.18643491	Eh
One Electron Energy	-6559.96895474	Eh
Two Electron Energy	2804.78251982	Eh
Potential Energy	-2911.67963060	Eh
Kinetic Energy	1453.36016960	Eh
Virial Ratio	2.00341229
Dispersion correction	-0.028753653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.48783	-17.92567	-0.43784
y	1.71948	-3.40924	-1.68976
z	14.39163	-12.04971	2.34193
μ [Debye]			7.42431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.319461	Eh
Final Single Point Energy	-1458.34821465
CPCM Dielectric	-0.03756842	Eh
Nuclear Repulsion	2296.86697392	Eh
Dispersion correction	-0.028753653	Eh

Report data

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