indanofan_CONF15_water

Title:	indanofan_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367580
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_CONF15_water
Cl	-3.809822	-0.858539	-0.982461
O	0.770629	1.386395	-2.321208
O	1.013621	0.336481	2.563939
O	2.712935	-0.888146	-1.655975
C	0.643225	1.825157	-0.979407
C	1.892065	1.685430	-0.132136
C	2.188166	0.276763	0.421844
C	0.661041	2.783268	-2.085817
C	3.627148	0.200888	0.974110
C	-0.671030	1.512653	-0.334030
C	1.164403	-0.156355	1.468918
C	2.016019	-0.777413	-0.673547
C	0.388941	-1.285156	0.928737
C	0.877963	-1.640789	-0.321158
C	4.016224	1.272339	1.981514
C	-1.548078	0.601820	-0.913385
C	-1.013799	2.124561	0.868339
C	-0.708409	-1.924307	1.483164
C	0.286091	-2.650000	-1.064811
C	-2.736066	0.300321	-0.269264
C	-2.208040	1.810902	1.496466
C	-1.309699	-2.927886	0.739067
C	-0.819059	-3.285570	-0.519657
C	-3.079878	0.887412	0.937449
H	2.751671	1.999547	-0.729336
H	1.832051	2.386080	0.703009
H	-0.267919	3.244985	-2.406948
H	1.558677	3.365944	-2.273696
H	4.302540	0.264501	0.117950
H	3.781103	-0.788510	1.412897
H	5.050960	1.117715	2.288632
H	3.954828	2.274943	1.559159
H	3.404765	1.250176	2.881986
H	-1.300222	0.113359	-1.845667
H	-0.345723	2.844482	1.324002
H	-1.094555	-1.642177	2.453774
H	0.662696	-2.924034	-2.041648
H	-2.465541	2.285862	2.433824
H	-2.176605	-3.441378	1.132665
H	-1.314602	-4.069662	-1.076454
H	-4.007751	0.636111	1.432989

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	1.733366
O2	C5	1.417453
O2	C8	1.420800
O3	C11	1.210245
O4	C12	1.209594
C5	C6	1.515583
C5	C8	1.463707
C5	C10	1.497143
C6	H26	1.091778
C6	H25	1.092813
C6	C7	1.542372
C7	C9	1.543186
C7	C11	1.527104
C7	C12	1.529968
C8	H28	1.086536
C8	H27	1.085944
C9	H30	1.093227
C9	H29	1.092342
C9	C15	1.521266
C10	C17	1.391982
C10	C16	1.390857
C11	C13	1.472185
C12	C14	1.471315
C13	C18	1.385670
C13	C14	1.388472
C14	C19	1.386304
C15	H31	1.090371
C15	H32	1.089664
C15	H33	1.088680
C16	C20	1.384597
C16	H34	1.081285
C17	C21	1.385329
C17	H35	1.082701
C18	C22	1.386507
C18	H36	1.082030
C19	C23	1.386542
C19	H37	1.082191
C20	C24	1.385294
C21	C24	1.387601
C21	H38	1.081912
C22	H39	1.081721
C22	C23	1.397516
C23	H40	1.081844
C24	H41	1.081508

Solvation input


CPCM Dielectric	-0.03806499Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1458.31973390	Eh
Nuclear Repulsion	2306.93488523	Eh
Electronic Energy	-3765.25461913	Eh
One Electron Energy	-6580.57331027	Eh
Two Electron Energy	2815.31869115	Eh
Potential Energy	-2911.67693230	Eh
Kinetic Energy	1453.35719841	Eh
Virial Ratio	2.00341453
Dispersion correction	-0.028655840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.81984	-19.54258	-0.72274
y	9.55185	-9.09723	0.45462
z	8.29090	-7.40796	0.88294
μ [Debye]			3.12197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.3197339	Eh
Final Single Point Energy	-1458.34838974
CPCM Dielectric	-0.03806499	Eh
Nuclear Repulsion	2306.93488523	Eh
Dispersion correction	-0.028655840	Eh

Report data

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