indanofan_CONF4_water

Title:	indanofan_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367566
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_CONF4_water
Cl	-3.732219	-0.672334	0.542516
O	0.330384	3.771571	-0.193212
O	1.470669	0.504572	2.470852
O	1.879942	-0.583120	-2.093925
C	0.448683	2.362891	-0.034614
C	1.862975	1.857399	-0.241984
C	2.108731	0.385217	0.126176
C	0.156681	3.221719	1.108903
C	3.628164	0.163598	0.289105
C	-0.651319	1.560530	-0.656251
C	1.379953	-0.040159	1.394138
C	1.568349	-0.579787	-0.924959
C	0.547595	-1.215924	1.084020
C	0.642574	-1.516721	-0.269994
C	4.048092	-1.260143	0.619431
C	-1.598841	0.924397	0.138168
C	-0.700242	1.407689	-2.039065
C	-0.280190	-1.941697	1.925194
C	-0.092098	-2.548755	-0.831930
C	-2.569172	0.134213	-0.456898
C	-1.681892	0.620080	-2.618611
C	-1.011744	-2.979769	1.368407
C	-0.921335	-3.278041	0.006983
C	-2.622858	-0.029060	-1.831359
H	2.148104	1.993543	-1.289338
H	2.540935	2.478253	0.347486
H	-0.850928	3.278582	1.510553
H	0.945384	3.442676	1.822352
H	3.974141	0.840716	1.072925
H	4.107825	0.488560	-0.637153
H	3.627934	-1.608355	1.564184
H	3.762251	-1.972250	-0.155915
H	5.132660	-1.309429	0.713997
H	-1.570579	1.030330	1.214876
H	0.033955	1.898287	-2.666112
H	-0.361455	-1.705641	2.977922
H	-0.026512	-2.777656	-1.887288
H	-1.717708	0.502889	-3.693250
H	-1.671683	-3.565569	1.993852
H	-1.513403	-4.088636	-0.395990
H	-3.382332	-0.650854	-2.285349

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	1.732635
O2	C8	1.424083
O2	C5	1.422507
O3	C11	1.210072
O4	C12	1.209786
C5	C8	1.459617
C5	C6	1.516162
C5	C10	1.496736
C6	C7	1.537289
C6	H25	1.093976
C6	H26	1.092046
C7	C9	1.544130
C7	C12	1.525821
C7	C11	1.523086
C8	H28	1.086225
C8	H27	1.086201
C9	C15	1.520688
C9	H29	1.092045
C9	H30	1.092533
C10	C16	1.390527
C10	C17	1.392095
C11	C13	1.473573
C12	C14	1.471015
C13	C14	1.390271
C13	C18	1.385478
C14	C19	1.385860
C15	H31	1.091028
C15	H33	1.089798
C15	H32	1.090854
C16	H34	1.082276
C16	C20	1.385654
C17	H35	1.083014
C17	C21	1.385582
C18	H36	1.081925
C18	C22	1.386642
C19	C23	1.386819
C19	H37	1.081886
C20	C24	1.385165
C21	C24	1.388008
C21	H38	1.081603
C22	H39	1.081602
C22	C23	1.396644
C23	H40	1.081664
C24	H41	1.081451

Solvation input


CPCM Dielectric	-0.03553931Eh
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	-1458.32168683	Eh
Nuclear Repulsion	2315.48378976	Eh
Electronic Energy	-3773.80547659	Eh
One Electron Energy	-6597.01735503	Eh
Two Electron Energy	2823.21187844	Eh
Potential Energy	-2911.68637548	Eh
Kinetic Energy	1453.36468865	Eh
Virial Ratio	2.00341070
Dispersion correction	-0.029509054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.60214	-19.99219	-0.39005
y	-0.68033	-1.17536	-1.85570
z	-0.54002	0.80544	0.26542
μ [Debye]			4.86686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32168683	Eh
Final Single Point Energy	-1458.35119589
CPCM Dielectric	-0.03553931	Eh
Nuclear Repulsion	2315.48378976	Eh
Dispersion correction	-0.029509054	Eh

Report data

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