indanofan_CONF64_gas

Title:	indanofan_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367624
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_CONF64_gas
Cl	-2.677576	-0.204959	-3.377500
O	0.488531	3.576868	-0.603390
O	1.694154	0.910529	2.568128
O	1.190305	-1.214365	-1.601838
C	0.508639	2.251044	-0.113089
C	1.809624	1.524903	-0.400287
C	1.960510	0.155423	0.267128
C	0.505664	3.392692	0.797491
C	3.451401	-0.265032	0.333676
C	-0.751604	1.468650	-0.313453
C	1.433383	0.118100	1.700585
C	1.164664	-0.950704	-0.428919
C	0.552069	-1.062279	1.836580
C	0.380809	-1.667957	0.601561
C	4.194814	-0.256088	-0.993879
C	-1.109234	1.066001	-1.595963
C	-1.547703	1.099092	0.764050
C	-0.102250	-1.530665	2.964446
C	-0.458151	-2.758928	0.445206
C	-2.241166	0.292933	-1.781704
C	-2.676901	0.319231	0.566258
C	-0.938748	-2.625624	2.815585
C	-1.117515	-3.230641	1.569375
C	-3.030439	-0.092522	-0.707413
H	1.910447	1.392574	-1.481440
H	2.637356	2.168169	-0.091268
H	-0.405738	3.668326	1.322292
H	1.423968	3.663787	1.311855
H	3.521554	-1.261132	0.781671
H	3.944208	0.416331	1.032166
H	3.760747	-0.940820	-1.719331
H	4.216267	0.736475	-1.442936
H	5.229974	-0.556588	-0.831140
H	-0.501796	1.344397	-2.447035
H	-1.278296	1.409083	1.765767
H	0.034604	-1.051153	3.924737
H	-0.596334	-3.215855	-0.525508
H	-3.284542	0.025134	1.411404
H	-1.468043	-3.018311	3.673914
H	-1.784762	-4.078311	1.484995
H	-3.909387	-0.701217	-0.868646

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	1.727691
O2	C5	1.413722
O2	C8	1.413040
O3	C11	1.203568
O4	C12	1.202461
C5	C8	1.460317
C5	C6	1.517342
C5	C10	1.496829
C6	H25	1.093878
C6	H26	1.092897
C6	C7	1.530910
C7	C9	1.550473
C7	C11	1.527761
C7	C12	1.530153
C8	H28	1.086897
C8	H27	1.087218
C9	H30	1.093162
C9	H29	1.094457
C9	C15	1.521560
C10	C16	1.390991
C10	C17	1.389734
C11	C13	1.479359
C12	C14	1.480125
C13	C14	1.386163
C13	C18	1.385496
C14	C19	1.385106
C15	H31	1.087912
C15	H33	1.090110
C15	H32	1.089630
C16	C20	1.383258
C16	H34	1.082039
C17	C21	1.386504
C17	H35	1.082641
C18	H36	1.082044
C18	C22	1.385938
C19	C23	1.386012
C19	H37	1.081740
C20	C24	1.387670
C21	C24	1.384474
C21	H38	1.081662
C22	C23	1.396797
C22	H39	1.082167
C23	H40	1.082073
C24	H41	1.081229

Total SCF energy

	Value	Units
Total Energy	-1458.30219380	Eh
Nuclear Repulsion	2281.90103376	Eh
Electronic Energy	-3740.20322756	Eh
One Electron Energy	-6529.37803622	Eh
Two Electron Energy	2789.17480866	Eh
Potential Energy	-2911.70729521	Eh
Kinetic Energy	1453.40510141	Eh
Virial Ratio	2.00336939
Dispersion correction	-0.028003621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.41417	-16.68333	-0.26916
y	-0.19330	-0.98295	-1.17625
z	11.67070	-10.24776	1.42294
μ [Debye]			4.74219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.3021938	Eh
Final Single Point Energy	-1458.33019743
Nuclear Repulsion	2281.90103376	Eh
Dispersion correction	-0.028003621	Eh

Report data

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