indanofan_CONF60_gas

Title:	indanofan_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367625
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_CONF60_gas
Cl	-2.652845	-0.324174	-3.314019
O	0.497001	3.572079	-0.652412
O	1.672145	0.922003	2.561231
O	1.241712	-1.226658	-1.606188
C	0.519502	2.256533	-0.133621
C	1.820716	1.525956	-0.411730
C	1.970052	0.160562	0.266493
C	0.520084	3.417683	0.752130
C	3.462085	-0.249189	0.357994
C	-0.739601	1.466855	-0.309921
C	1.419078	0.129738	1.691105
C	1.187808	-0.950682	-0.437108
C	0.525517	-1.042814	1.815207
C	0.374097	-1.653295	0.580197
C	4.226534	-0.244962	-0.957750
C	-1.095580	1.021054	-1.578302
C	-1.532745	1.126598	0.779581
C	-0.160378	-1.496250	2.930630
C	-0.475745	-2.733895	0.410344
C	-2.220156	0.231576	-1.736842
C	-2.655304	0.331299	0.608755
C	-1.009769	-2.579077	2.767780
C	-1.168441	-3.188754	1.520979
C	-3.004823	-0.125983	-0.650123
H	1.923373	1.385206	-1.491690
H	2.648359	2.171159	-0.106524
H	-0.388742	3.705797	1.274779
H	1.440761	3.699267	1.256583
H	3.532624	-1.241096	0.815399
H	3.939204	0.441729	1.058284
H	4.246656	0.744135	-1.414536
H	5.261566	-0.535026	-0.775743
H	3.810313	-0.939715	-1.683986
H	-0.491867	1.277398	-2.438754
H	-1.264714	1.469780	1.770652
H	-0.040396	-1.012667	3.891178
H	-0.598281	-3.193754	-0.560943
H	-3.259090	0.058969	1.463874
H	-1.565277	-2.958777	3.615314
H	-1.846899	-4.026264	1.425930
H	-3.876727	-0.749514	-0.790059

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	1.727300
O2	C5	1.414324
O2	C8	1.413191
O3	C11	1.203680
O4	C12	1.202421
C5	C8	1.460419
C5	C6	1.517974
C5	C10	1.496667
C6	H25	1.093921
C6	H26	1.092900
C6	C7	1.531858
C7	C9	1.549978
C7	C11	1.527757
C7	C12	1.530302
C8	H28	1.086926
C8	H27	1.087261
C9	H30	1.093351
C9	H29	1.094566
C9	C15	1.521704
C10	C16	1.390773
C10	C17	1.389916
C11	C13	1.479436
C12	C14	1.480101
C13	C14	1.385953
C13	C18	1.385722
C14	C19	1.385200
C15	H33	1.087814
C15	H32	1.090209
C15	H31	1.089666
C16	C20	1.383142
C16	H34	1.081924
C17	C21	1.386297
C17	H35	1.082514
C18	H36	1.082082
C18	C22	1.385821
C19	C23	1.385725
C19	H37	1.081612
C20	C24	1.387267
C21	C24	1.384212
C21	H38	1.081642
C22	C23	1.396924
C22	H39	1.082162
C23	H40	1.082018
C24	H41	1.081013

Total SCF energy

	Value	Units
Total Energy	-1458.30183125	Eh
Nuclear Repulsion	2287.72329797	Eh
Electronic Energy	-3746.02512922	Eh
One Electron Energy	-6541.00960029	Eh
Two Electron Energy	2794.98447108	Eh
Potential Energy	-2911.71046003	Eh
Kinetic Energy	1453.40862878	Eh
Virial Ratio	2.00336671
Dispersion correction	-0.028281385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.34913	-16.65296	-0.30383
y	0.33662	-1.46095	-1.12433
z	11.56842	-10.14920	1.41922
μ [Debye]			4.66654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.30183125	Eh
Final Single Point Energy	-1458.33011263
Nuclear Repulsion	2287.72329797	Eh
Dispersion correction	-0.028281385	Eh

Report data

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