indanofan_CONF47_gas

Title:	indanofan_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367628
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_CONF47_gas
Cl	-3.130189	0.484675	-3.360990
O	0.183788	3.514564	-0.000257
O	2.341530	0.593837	2.376080
O	0.946074	-1.087403	-1.799612
C	0.315397	2.112887	0.140326
C	1.610400	1.573883	-0.432605
C	2.008869	0.157606	0.001781
C	0.356684	2.998982	1.302954
C	3.475022	-0.087509	-0.409443
C	-0.930631	1.335028	-0.146553
C	1.848192	-0.070851	1.502063
C	1.123740	-0.921701	-0.622878
C	0.986096	-1.257330	1.697264
C	0.562345	-1.745376	0.470255
C	4.022850	-1.469505	-0.082370
C	-1.404944	1.276654	-1.452705
C	-1.613046	0.661009	0.857456
C	0.576865	-1.844702	2.884765
C	-0.285351	-2.837446	0.383420
C	-2.543201	0.545455	-1.737294
C	-2.752489	-0.071626	0.559835
C	-0.274152	-2.934887	2.804292
C	-0.700911	-3.425189	1.567108
C	-3.225519	-0.135922	-0.739335
H	1.554546	1.582722	-1.525701
H	2.415085	2.259869	-0.157971
H	-0.506834	3.072625	1.959437
H	1.310631	3.203324	1.781834
H	4.085173	0.673643	0.082572
H	3.549736	0.093103	-1.484605
H	5.063646	-1.539110	-0.397105
H	3.997402	-1.681929	0.987162
H	3.479763	-2.263542	-0.595527
H	-0.887965	1.798410	-2.247137
H	-1.253911	0.700694	1.877625
H	0.909944	-1.458189	3.839018
H	-0.617754	-3.204262	-0.578281
H	-3.275505	-0.599564	1.345702
H	-0.614389	-3.418775	3.710349
H	-1.366769	-4.277732	1.539114
H	-4.114851	-0.702630	-0.977982

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	1.727610
O2	C8	1.412118
O2	C5	1.414844
O3	C11	1.203785
O4	C12	1.201551
C5	C8	1.462386
C5	C10	1.496646
C5	C6	1.515192
C6	C7	1.534050
C6	H26	1.092483
C6	H25	1.094558
C7	C9	1.542333
C7	C11	1.526059
C7	C12	1.529234
C8	H28	1.086783
C8	H27	1.087224
C9	H30	1.092784
C9	H29	1.092573
C9	C15	1.522171
C10	C16	1.390832
C10	C17	1.388534
C11	C13	1.479542
C12	C14	1.479373
C13	C14	1.386833
C13	C18	1.386591
C14	C19	1.385188
C15	H33	1.090307
C15	H31	1.089568
C15	H32	1.090720
C16	C20	1.382488
C16	H34	1.081951
C17	H35	1.082265
C17	C21	1.386962
C18	H36	1.082096
C18	C22	1.385355
C19	H37	1.081626
C19	C23	1.385370
C20	C24	1.387716
C21	H38	1.081597
C21	C24	1.384100
C22	H39	1.082057
C22	C23	1.397549
C23	H40	1.082118
C24	H41	1.081213

Total SCF energy

	Value	Units
Total Energy	-1458.30401426	Eh
Nuclear Repulsion	2264.11839062	Eh
Electronic Energy	-3722.42240488	Eh
One Electron Energy	-6493.69902511	Eh
Two Electron Energy	2771.27662023	Eh
Potential Energy	-2911.71498785	Eh
Kinetic Energy	1453.41097359	Eh
Virial Ratio	2.00336659
Dispersion correction	-0.027544773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.29052	-17.40351	-0.11299
y	-5.40721	3.97478	-1.43243
z	13.02738	-11.71181	1.31557
μ [Debye]			4.95185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.30401426	Eh
Final Single Point Energy	-1458.33155904
Nuclear Repulsion	2264.11839062	Eh
Dispersion correction	-0.027544773	Eh

Report data

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