indanofan_CONF33_water

Title:	indanofan_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367569
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_CONF33_water
Cl	-3.384005	1.531579	2.187888
O	0.925866	1.513205	-2.546907
O	0.619999	0.183707	2.345044
O	2.930891	-0.671784	-1.660914
C	0.512290	1.774225	-1.215408
C	1.618123	1.728138	-0.180625
C	2.015014	0.334969	0.356010
C	0.548822	2.842085	-2.216220
C	3.349077	0.460904	1.108036
C	-0.816582	1.193005	-0.845795
C	0.935604	-0.250975	1.260945
C	2.110942	-0.686671	-0.771800
C	0.368288	-1.439033	0.603001
C	1.050971	-1.692264	-0.581852
C	3.863840	-0.832077	1.721445
C	-1.431860	1.601212	0.333679
C	-1.436312	0.240013	-1.647842
C	-0.699288	-2.226476	1.003008
C	0.686445	-2.742191	-1.409765
C	-2.636804	1.030426	0.705788
C	-2.645754	-0.315486	-1.259556
C	-1.073680	-3.271136	0.171349
C	-0.389741	-3.525488	-1.019580
C	-3.255532	0.067095	-0.074337
H	2.510203	2.181261	-0.618623
H	1.346388	2.355105	0.672087
H	-0.380556	3.192479	-2.655461
H	1.354529	3.571006	-2.192690
H	3.225886	1.219381	1.884519
H	4.087328	0.856053	0.406682
H	4.036928	-1.605216	0.971514
H	4.815604	-0.651601	2.220680
H	3.181739	-1.238818	2.468907
H	-0.970812	2.352041	0.962408
H	-0.972544	-0.088997	-2.567048
H	-1.233897	-2.027238	1.922319
H	1.211387	-2.939708	-2.335048
H	-3.116351	-1.066834	-1.879271
H	-1.910625	-3.899976	0.443684
H	-0.709891	-4.346798	-1.646531
H	-4.192008	-0.377586	0.233034

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	1.733806
O2	C8	1.420365
O2	C5	1.418473
O3	C11	1.209887
O4	C12	1.209571
C5	C8	1.463996
C5	C10	1.496774
C5	C6	1.515179
C6	C7	1.544804
C6	H25	1.092231
C6	H26	1.092724
C7	C9	1.536596
C7	C12	1.524764
C7	C11	1.525570
C8	H28	1.086758
C8	H27	1.086026
C9	H30	1.092270
C9	H29	1.092424
C9	C15	1.520872
C10	C17	1.391236
C10	C16	1.391531
C11	C13	1.471808
C12	C14	1.473376
C13	C18	1.385565
C13	C14	1.390704
C14	C19	1.385881
C15	H31	1.090917
C15	H32	1.089799
C15	H33	1.090596
C16	H34	1.082409
C16	C20	1.384251
C17	H35	1.080864
C17	C21	1.386396
C18	H36	1.081959
C18	C22	1.386773
C19	H37	1.082001
C19	C23	1.387074
C20	C24	1.385433
C21	H38	1.081680
C21	C24	1.386702
C22	C23	1.396703
C22	H39	1.081704
C23	H40	1.081718
C24	H41	1.081298

Solvation input


CPCM Dielectric	-0.03973051Eh
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	-1458.32209592	Eh
Nuclear Repulsion	2297.90772601	Eh
Electronic Energy	-3756.22982192	Eh
One Electron Energy	-6562.47892307	Eh
Two Electron Energy	2806.24910114	Eh
Potential Energy	-2911.68193648	Eh
Kinetic Energy	1453.35984056	Eh
Virial Ratio	2.00341433
Dispersion correction	-0.028478559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.29776	-17.29035	-0.99259
y	-4.38263	3.65314	-0.72949
z	-4.50218	4.05908	-0.44310
μ [Debye]			3.32745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32209592	Eh
Final Single Point Energy	-1458.35057448
CPCM Dielectric	-0.03973051	Eh
Nuclear Repulsion	2297.90772601	Eh
Dispersion correction	-0.028478559	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License