indanofan_CONF86_octanol

Title:	indanofan_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367586
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_CONF86_octanol
Cl	-3.057403	0.738568	-3.437064
O	0.393825	3.484156	-0.001005
O	2.238188	0.384210	2.427841
O	0.695244	-1.082601	-1.767356
C	0.424053	2.073355	0.158664
C	1.694418	1.436854	-0.369935
C	1.937473	-0.017213	0.040356
C	0.481599	2.960786	1.317434
C	3.348069	-0.492534	-0.409603
C	-0.862940	1.384561	-0.168552
C	1.770395	-0.277768	1.532095
C	0.960628	-1.010191	-0.592490
C	0.929023	-1.479870	1.702118
C	0.449508	-1.897908	0.468065
C	4.531322	0.291021	0.135894
C	-1.326833	1.403526	-1.481041
C	-1.577146	0.695957	0.803258
C	0.568632	-2.132168	2.871128
C	-0.404657	-2.982797	0.354947
C	-2.487095	0.722361	-1.799726
C	-2.739285	0.015200	0.465992
C	-0.286380	-3.218796	2.764011
C	-0.767431	-3.638932	1.521440
C	-3.202268	0.019750	-0.839250
H	1.687326	1.481500	-1.463749
H	2.536799	2.047943	-0.042332
H	-0.398664	3.101785	1.939186
H	1.428827	3.118842	1.825739
H	3.363730	-0.452506	-1.501645
H	3.463062	-1.546254	-0.139806
H	5.453410	-0.159480	-0.233439
H	4.531781	1.329604	-0.193421
H	4.582405	0.279965	1.223806
H	-0.777953	1.935700	-2.248044
H	-1.225981	0.683801	1.827487
H	0.936115	-1.805611	3.835438
H	-0.782035	-3.304262	-0.607159
H	-3.288197	-0.527069	1.224476
H	-0.591158	-3.751193	3.655470
H	-1.436527	-4.488158	1.473762
H	-4.106153	-0.512629	-1.103692

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	1.733894
O2	C5	1.420129
O2	C8	1.421233
O3	C11	1.208059
O4	C12	1.206641
C5	C10	1.495947
C5	C8	1.460682
C5	C6	1.516040
C6	C7	1.530270
C6	H26	1.091036
C6	H25	1.094748
C7	C11	1.523512
C7	C9	1.555048
C7	C12	1.529943
C8	H28	1.086553
C8	H27	1.086885
C9	H30	1.093773
C9	H29	1.092888
C9	C15	1.520399
C10	C17	1.388769
C10	C16	1.392187
C11	C13	1.477113
C12	C14	1.474470
C13	C14	1.388372
C13	C18	1.386347
C14	C19	1.385416
C15	H33	1.089167
C15	H32	1.089543
C15	H31	1.090690
C16	H34	1.082946
C16	C20	1.382662
C17	H35	1.082825
C17	C21	1.388433
C18	H36	1.082394
C18	C22	1.386824
C19	H37	1.082313
C19	C23	1.386659
C20	C24	1.388398
C21	H38	1.081970
C21	C24	1.384930
C22	H39	1.082144
C22	C23	1.397107
C23	H40	1.082196
C24	H41	1.081834

Solvation input


CPCM Dielectric	-0.03121635Eh
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	-1458.32888308	Eh
Nuclear Repulsion	2251.62410877	Eh
Electronic Energy	-3709.95299186	Eh
One Electron Energy	-6469.35733020	Eh
Two Electron Energy	2759.40433834	Eh
Potential Energy	-2911.66896254	Eh
Kinetic Energy	1453.34007946	Eh
Virial Ratio	2.00343265
Dispersion correction	-0.026902791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.50725	-18.60107	-0.09382
y	-3.11691	0.93863	-2.17828
z	13.50796	-11.52843	1.97953
μ [Debye]			7.48525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32888308	Eh
Final Single Point Energy	-1458.35578587
CPCM Dielectric	-0.03121635	Eh
Nuclear Repulsion	2251.62410877	Eh
Dispersion correction	-0.026902791	Eh

Report data

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