indanofan_CONF31_octanol

Title:	indanofan_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367603
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_CONF31_octanol
Cl	-3.343236	1.709457	2.250068
O	0.874947	1.276337	-2.549935
O	0.594517	0.135868	2.315853
O	3.041521	-0.706233	-1.604957
C	0.480431	1.669392	-1.248345
C	1.597056	1.686611	-0.223843
C	2.026540	0.320161	0.356310
C	0.534156	2.637643	-2.347043
C	3.330077	0.505318	1.144925
C	-0.861452	1.158775	-0.823551
C	0.934051	-0.282648	1.235206
C	2.179223	-0.709215	-0.760666
C	0.389860	-1.468992	0.551623
C	1.104513	-1.709982	-0.616010
C	3.875001	-0.760282	1.789684
C	-1.432262	1.629697	0.354566
C	-1.543250	0.213539	-1.583837
C	-0.685886	-2.262900	0.916147
C	0.761308	-2.750233	-1.465535
C	-2.654637	1.129003	0.768503
C	-2.769218	-0.271042	-1.155327
C	-1.038246	-3.297742	0.063765
C	-0.324636	-3.537341	-1.113190
C	-3.335279	0.174897	0.029416
H	2.477565	2.135407	-0.689559
H	1.325811	2.341988	0.607533
H	-0.390580	2.969298	-2.811368
H	1.357169	3.346298	-2.398944
H	3.155199	1.265379	1.910470
H	4.076725	0.921440	0.464348
H	4.800414	-0.537313	2.321428
H	3.184059	-1.188729	2.517179
H	4.107072	-1.532007	1.054085
H	-0.926188	2.376760	0.952117
H	-1.114646	-0.160923	-2.503091
H	-1.243025	-2.074191	1.824527
H	1.313594	-2.937760	-2.377306
H	-3.287792	-1.016886	-1.743347
H	-1.881655	-3.930503	0.307225
H	-0.628649	-4.350849	-1.758857
H	-4.284776	-0.216186	0.368947

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	1.733820
O2	C8	1.417906
O2	C5	1.415723
O3	C11	1.207575
O4	C12	1.206812
C5	C8	1.465447
C5	C10	1.497274
C5	C6	1.515504
C6	C7	1.545387
C6	H25	1.092522
C6	H26	1.092831
C7	C9	1.534733
C7	C12	1.526618
C7	C11	1.526227
C8	H28	1.087307
C8	H27	1.086614
C9	H30	1.092623
C9	H29	1.092856
C9	C15	1.521315
C10	C17	1.391530
C10	C16	1.391241
C11	C13	1.473378
C12	C14	1.475622
C13	C18	1.385784
C13	C14	1.390026
C14	C19	1.386220
C15	H33	1.091111
C15	H31	1.090347
C15	H32	1.090971
C16	H34	1.082257
C16	C20	1.384283
C17	H35	1.081180
C17	C21	1.386159
C18	H36	1.082206
C18	C22	1.386222
C19	H37	1.082364
C19	C23	1.386708
C20	C24	1.385583
C21	H38	1.082114
C21	C24	1.386688
C22	H39	1.082127
C22	C23	1.397093
C23	H40	1.082176
C24	H41	1.081560

Solvation input


CPCM Dielectric	-0.03206096Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1458.33041965	Eh
Nuclear Repulsion	2292.94407797	Eh
Electronic Energy	-3751.27449761	Eh
One Electron Energy	-6552.44442043	Eh
Two Electron Energy	2801.16992282	Eh
Potential Energy	-2911.68721819	Eh
Kinetic Energy	1453.35679854	Eh
Virial Ratio	2.00342216
Dispersion correction	-0.028174206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.99541	-16.92009	-0.92469
y	-4.63198	4.03440	-0.59758
z	-4.82973	4.22850	-0.60123
μ [Debye]			3.18855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.33041965	Eh
Final Single Point Energy	-1458.35859386
CPCM Dielectric	-0.03206096	Eh
Nuclear Repulsion	2292.94407797	Eh
Dispersion correction	-0.028174206	Eh

Report data

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