indanofan_CONF71_octanol

Title:	indanofan_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367590
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_CONF71_octanol
Cl	-2.760276	0.144022	-3.424483
O	0.385811	3.547163	-0.210466
O	1.961654	0.654894	2.580029
O	0.984183	-1.140118	-1.657229
C	0.443112	2.164463	0.105318
C	1.742709	1.505163	-0.315624
C	1.963613	0.084467	0.214150
C	0.447628	3.174440	1.159158
C	3.456461	-0.322901	0.083321
C	-0.813618	1.402953	-0.178054
C	1.595804	-0.070989	1.687014
C	1.102126	-0.975636	-0.467070
C	0.733478	-1.258726	1.831755
C	0.446780	-1.784183	0.579087
C	4.050960	-0.204935	-1.310767
C	-1.185230	1.183000	-1.501695
C	-1.586707	0.874604	0.848663
C	0.190967	-1.807177	2.983044
C	-0.393204	-2.875789	0.430428
C	-2.309544	0.425709	-1.774633
C	-2.713339	0.117883	0.557489
C	-0.651801	-2.899409	2.840172
C	-0.941480	-3.426422	1.579110
C	-3.080844	-0.118148	-0.757317
H	1.786535	1.480104	-1.408130
H	2.574187	2.134813	0.011451
H	-0.451809	3.363983	1.739104
H	1.376950	3.407361	1.671995
H	3.579040	-1.347606	0.445933
H	4.021156	0.314548	0.768369
H	4.020329	0.817473	-1.686675
H	5.099900	-0.502982	-1.278556
H	3.555578	-0.847245	-2.038132
H	-0.591411	1.588727	-2.311510
H	-1.308651	1.045641	1.881074
H	0.408689	-1.394657	3.959908
H	-0.623582	-3.279774	-0.546977
H	-3.308757	-0.297288	1.359571
H	-1.098016	-3.350659	3.716825
H	-1.608161	-4.275408	1.501604
H	-3.955497	-0.712105	-0.986181

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	1.733353
O2	C5	1.419458
O2	C8	1.420779
O3	C11	1.207571
O4	C12	1.207246
C5	C8	1.459676
C5	C6	1.516846
C5	C10	1.496518
C6	C7	1.532265
C6	H26	1.093066
C6	H25	1.093672
C7	C9	1.552952
C7	C11	1.526034
C7	C12	1.526446
C8	H28	1.086689
C8	H27	1.086854
C9	H29	1.093862
C9	C15	1.520140
C9	H30	1.092938
C10	C17	1.389592
C10	C16	1.392300
C11	C13	1.474881
C12	C14	1.475693
C13	C14	1.388336
C13	C18	1.385851
C14	C19	1.385379
C15	H33	1.089507
C15	H32	1.090938
C15	H31	1.089754
C16	H34	1.083068
C16	C20	1.382775
C17	C21	1.388059
C17	H35	1.082793
C18	H36	1.082515
C18	C22	1.386954
C19	H37	1.082404
C19	C23	1.386821
C20	C24	1.387666
C21	C24	1.385455
C21	H38	1.081769
C22	H39	1.082245
C22	C23	1.397116
C23	H40	1.082242
C24	H41	1.081749

Solvation input


CPCM Dielectric	-0.03074575Eh
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	-1458.32863892	Eh
Nuclear Repulsion	2271.01763627	Eh
Electronic Energy	-3729.34627519	Eh
One Electron Energy	-6508.19207787	Eh
Two Electron Energy	2778.84580268	Eh
Potential Energy	-2911.67828196	Eh
Kinetic Energy	1453.34964304	Eh
Virial Ratio	2.00342588
Dispersion correction	-0.027560308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.43919	-16.73929	-0.30010
y	-1.64902	-0.24143	-1.89045
z	10.98363	-8.89500	2.08864
μ [Debye]			7.20108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32863892	Eh
Final Single Point Energy	-1458.35619923
CPCM Dielectric	-0.03074575	Eh
Nuclear Repulsion	2271.01763627	Eh
Dispersion correction	-0.027560308	Eh

Report data

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