indanofan_CONF17_gas

Title:	indanofan_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367646
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_CONF17_gas
Cl	-3.722390	-0.901844	-1.236950
O	0.788348	1.533598	-2.284128
O	1.158913	0.364622	2.635191
O	2.591940	-0.927184	-1.660286
C	0.652981	1.864043	-0.919419
C	1.910978	1.692383	-0.088161
C	2.204900	0.270779	0.430219
C	0.642234	2.897491	-1.960864
C	3.670802	0.149782	0.891241
C	-0.658476	1.473379	-0.311158
C	1.227718	-0.128390	1.538680
C	1.946014	-0.779603	-0.659164
C	0.382728	-1.229058	1.034022
C	0.789820	-1.599794	-0.238144
C	4.144757	1.182291	1.904732
C	-1.503477	0.601722	-0.989432
C	-1.038322	1.966059	0.932135
C	-0.707198	-1.828102	1.644816
C	0.122212	-2.585591	-0.946955
C	-2.696109	0.215050	-0.404726
C	-2.241406	1.577726	1.498300
C	-1.386957	-2.803611	0.934785
C	-0.977418	-3.177394	-0.347017
C	-3.079454	0.693528	0.837888
H	2.759600	2.008095	-0.700791
H	1.875075	2.372006	0.767182
H	-0.301661	3.359226	-2.238852
H	1.520969	3.521309	-2.110856
H	4.291934	0.208293	-0.006074
H	3.827668	-0.853353	1.298606
H	3.563521	1.159185	2.823536
H	5.185202	0.984832	2.163598
H	4.105142	2.196668	1.507030
H	-1.222019	0.212591	-1.957733
H	-0.391178	2.644531	1.472443
H	-1.023004	-1.524071	2.633556
H	0.442528	-2.864979	-1.941828
H	-2.527468	1.961310	2.468317
H	-2.255357	-3.279603	1.370337
H	-1.536791	-3.935411	-0.878642
H	-4.014920	0.380739	1.280390

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	1.730116
O2	C8	1.409274
O2	C5	1.410655
O3	C11	1.204214
O4	C12	1.200519
C5	C8	1.467221
C5	C6	1.517568
C5	C10	1.497504
C6	H25	1.093229
C6	H26	1.093064
C6	C7	1.541449
C7	C9	1.541444
C7	C12	1.535278
C7	C11	1.530656
C8	H28	1.088036
C8	H27	1.086929
C9	H30	1.093999
C9	H29	1.092887
C9	C15	1.522456
C10	C17	1.390250
C10	C16	1.390636
C11	C13	1.476536
C12	C14	1.478768
C13	C18	1.385591
C13	C14	1.386209
C14	C19	1.385608
C15	H31	1.087460
C15	H33	1.090274
C15	H32	1.090196
C16	C20	1.383390
C16	H34	1.080855
C17	C21	1.385192
C17	H35	1.082152
C18	C22	1.384859
C18	H36	1.081561
C19	H37	1.081865
C19	C23	1.385403
C20	C24	1.385635
C21	H38	1.081620
C21	C24	1.385740
C22	H39	1.081847
C22	C23	1.396586
C23	H40	1.081718
C24	H41	1.081084

Total SCF energy

	Value	Units
Total Energy	-1458.30129637	Eh
Nuclear Repulsion	2314.32186101	Eh
Electronic Energy	-3772.62315738	Eh
One Electron Energy	-6594.51122914	Eh
Two Electron Energy	2821.88807176	Eh
Potential Energy	-2911.71649250	Eh
Kinetic Energy	1453.41519614	Eh
Virial Ratio	2.00336181
Dispersion correction	-0.029074556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.65139	-19.18302	-0.53163
y	9.34985	-9.03682	0.31303
z	9.07174	-8.45417	0.61757
μ [Debye]			2.21883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.30129637	Eh
Final Single Point Energy	-1458.33037093
Nuclear Repulsion	2314.32186101	Eh
Dispersion correction	-0.029074556	Eh

Report data

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