indanofan_CONF41_octanol

Title:	indanofan_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367595
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_CONF41_octanol
Cl	-2.951228	0.194127	-3.409342
O	0.221181	3.583537	-0.197426
O	2.276575	0.718293	2.384908
O	0.950747	-1.091844	-1.756249
C	0.346240	2.189561	0.047429
C	1.646030	1.604882	-0.468701
C	1.998096	0.193720	0.025116
C	0.372114	3.149887	1.147415
C	3.469789	-0.100742	-0.340752
C	-0.895861	1.395437	-0.208463
C	1.795325	0.019339	1.525301
C	1.110662	-0.892957	-0.576484
C	0.918380	-1.146133	1.745680
C	0.517232	-1.673520	0.524484
C	3.979030	-1.477476	0.056976
C	-1.319690	1.210077	-1.521578
C	-1.606244	0.808038	0.831311
C	0.469398	-1.682465	2.942819
C	-0.346374	-2.755217	0.455112
C	-2.432944	0.428646	-1.771806
C	-2.720403	0.025275	0.562686
C	-0.396508	-2.763196	2.878745
C	-0.801005	-3.291712	1.649904
C	-3.139362	-0.176989	-0.742288
H	1.621950	1.581586	-1.562494
H	2.461287	2.277390	-0.191527
H	-0.500060	3.277035	1.783148
H	1.319254	3.395503	1.620045
H	4.085315	0.668885	0.130615
H	3.572584	0.035073	-1.420167
H	3.940966	-1.641090	1.135318
H	3.425801	-2.285632	-0.424010
H	5.021478	-1.582960	-0.244317
H	-0.776891	1.664297	-2.341258
H	-1.285556	0.949987	1.855389
H	0.778658	-1.271811	3.895293
H	-0.663917	-3.161961	-0.496148
H	-3.262980	-0.440509	1.374574
H	-0.770091	-3.206013	3.792687
H	-1.481629	-4.132952	1.636019
H	-4.001503	-0.795069	-0.954088

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	1.733534
O2	C8	1.421067
O2	C5	1.420832
O3	C11	1.207917
O4	C12	1.207052
C5	C8	1.460433
C5	C10	1.496305
C5	C6	1.515815
C6	C7	1.535964
C6	H26	1.092582
C6	H25	1.094306
C7	C9	1.544813
C7	C11	1.523837
C7	C12	1.526541
C8	H28	1.086637
C8	H27	1.086743
C9	H30	1.092771
C9	H29	1.092422
C9	C15	1.520826
C10	C16	1.392214
C10	C17	1.389536
C11	C13	1.475101
C12	C14	1.474303
C13	C14	1.389380
C13	C18	1.386499
C14	C19	1.385892
C15	H32	1.091112
C15	H33	1.090230
C15	H31	1.091348
C16	C20	1.382962
C16	H34	1.082969
C17	H35	1.082463
C17	C21	1.387886
C18	H36	1.082352
C18	C22	1.386318
C19	H37	1.082206
C19	C23	1.386378
C20	C24	1.387706
C21	H38	1.081900
C21	C24	1.385422
C22	H39	1.082100
C22	C23	1.397497
C23	H40	1.082186
C24	H41	1.081744

Solvation input


CPCM Dielectric	-0.03116877Eh
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	-1458.33003905	Eh
Nuclear Repulsion	2272.31802627	Eh
Electronic Energy	-3730.64806531	Eh
One Electron Energy	-6510.63439118	Eh
Two Electron Energy	2779.98632587	Eh
Potential Energy	-2911.68172732	Eh
Kinetic Energy	1453.35168827	Eh
Virial Ratio	2.00342543
Dispersion correction	-0.027876691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.67456	-16.96980	-0.29524
y	-4.34564	2.46445	-1.88118
z	13.53804	-11.40554	2.13251
μ [Debye]			7.26688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.33003905	Eh
Final Single Point Energy	-1458.35791574
CPCM Dielectric	-0.03116877	Eh
Nuclear Repulsion	2272.31802627	Eh
Dispersion correction	-0.027876691	Eh

Report data

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