indanofan_CONF37_gas

Title:	indanofan_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367633
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_CONF37_gas
Cl	-3.246388	4.358830	1.090099
O	0.011092	-0.256947	-1.875462
O	0.158690	-0.500221	1.950307
O	3.190571	-0.625811	-1.652536
C	-0.051435	0.944554	-1.134561
C	1.198622	1.252825	-0.319813
C	1.853777	0.006330	0.280464
C	0.018716	0.954628	-2.600607
C	3.002240	0.436151	1.212492
C	-1.372684	1.210597	-0.485234
C	0.860044	-0.866316	1.044845
C	2.394439	-0.928238	-0.803400
C	0.924672	-2.233285	0.484440
C	1.816027	-2.272174	-0.577195
C	3.775112	-0.706739	1.856720
C	-1.665538	2.494887	-0.040407
C	-2.312835	0.201211	-0.330779
C	0.233499	-3.366620	0.884855
C	2.052365	-3.445996	-1.273289
C	-2.887087	2.754009	0.554975
C	-3.528661	0.475020	0.276818
C	0.465488	-4.543031	0.191202
C	1.366600	-4.582409	-0.875325
C	-3.828156	1.750741	0.724333
H	1.946457	1.756565	-0.936880
H	0.946199	1.937481	0.491740
H	-0.876895	1.163144	-3.179846
H	0.957980	1.206664	-3.087085
H	2.576690	1.074125	1.990797
H	3.686739	1.058782	0.630775
H	4.556918	-0.309044	2.503023
H	3.138584	-1.339104	2.476499
H	4.263474	-1.343739	1.118652
H	-0.948842	3.297347	-0.162607
H	-2.092735	-0.799415	-0.676037
H	-0.461853	-3.327132	1.712903
H	2.746651	-3.467314	-2.102609
H	-4.254415	-0.316528	0.407689
H	-0.057246	-5.446909	0.475053
H	1.524393	-5.516236	-1.398682
H	-4.775696	1.965261	1.198226

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	1.729423
O2	C5	1.412957
O2	C8	1.412022
O3	C11	1.202408
O4	C12	1.202631
C5	C8	1.467758
C5	C10	1.496029
C5	C6	1.523643
C6	H26	1.091370
C6	C7	1.530787
C6	H25	1.092604
C7	C11	1.527513
C7	C9	1.540256
C7	C12	1.529867
C8	H27	1.086792
C8	H28	1.087382
C9	H30	1.092979
C9	H29	1.092640
C9	C15	1.522681
C10	C16	1.390336
C10	C17	1.388020
C11	C13	1.478795
C12	C14	1.480504
C13	C14	1.386757
C13	C18	1.386543
C14	C19	1.385013
C15	H33	1.090418
C15	H32	1.090495
C15	H31	1.089536
C16	C20	1.383404
C16	H34	1.082833
C17	H35	1.081157
C17	C21	1.386499
C18	H36	1.082006
C18	C22	1.385250
C19	H37	1.081785
C19	C23	1.385671
C20	C24	1.385944
C21	H38	1.081848
C21	C24	1.384713
C22	H39	1.082043
C22	C23	1.396794
C23	H40	1.082051
C24	H41	1.080937

Total SCF energy

	Value	Units
Total Energy	-1458.30515728	Eh
Nuclear Repulsion	2199.87790533	Eh
Electronic Energy	-3658.18306261	Eh
One Electron Energy	-6365.77259898	Eh
Two Electron Energy	2707.58953637	Eh
Potential Energy	-2911.71150357	Eh
Kinetic Energy	1453.40634629	Eh
Virial Ratio	2.00337057
Dispersion correction	-0.024517054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.33786	-16.29989	0.03798
y	-13.68215	12.67167	-1.01048
z	-0.27494	-0.03123	-0.30617
μ [Debye]			2.68548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.30515728	Eh
Final Single Point Energy	-1458.32967433
Nuclear Repulsion	2199.87790533	Eh
Dispersion correction	-0.024517054	Eh

Report data

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