indanofan_CONF63_water

Title:	indanofan_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367559
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_CONF63_water
Cl	-2.479325	-0.585031	-3.225469
O	0.503742	3.599760	-0.678335
O	1.646695	0.945187	2.544837
O	1.275969	-1.224906	-1.617136
C	0.532635	2.281692	-0.142098
C	1.828171	1.543952	-0.427691
C	1.965008	0.177170	0.257210
C	0.547806	3.444612	0.737879
C	3.458291	-0.232440	0.376877
C	-0.727361	1.491103	-0.305198
C	1.391176	0.149700	1.670110
C	1.197148	-0.938387	-0.444307
C	0.484057	-1.005653	1.786984
C	0.357013	-1.626812	0.551532
C	4.241638	-0.249129	-0.925939
C	-1.030236	0.948258	-1.551140
C	-1.558133	1.225781	0.777490
C	-0.232003	-1.442392	2.889832
C	-0.496391	-2.703452	0.369926
C	-2.135328	0.127017	-1.683321
C	-2.669206	0.409010	0.624411
C	-1.084315	-2.522571	2.714405
C	-1.217216	-3.143560	1.470242
C	-2.962525	-0.155316	-0.606516
H	1.923919	1.401791	-1.507555
H	2.664161	2.178167	-0.124372
H	-0.349955	3.745475	1.270077
H	1.480050	3.735704	1.213308
H	3.520483	-1.214113	0.854138
H	3.923810	0.477892	1.063852
H	5.285406	-0.479776	-0.709102
H	3.884750	-1.004005	-1.624194
H	4.223656	0.717023	-1.429692
H	-0.392590	1.145483	-2.403573
H	-1.332314	1.638620	1.752126
H	-0.142167	-0.956604	3.852340
H	-0.604268	-3.181369	-0.594759
H	-3.306289	0.198362	1.472472
H	-1.663821	-2.889635	3.550771
H	-1.897704	-3.977968	1.367262
H	-3.818868	-0.805204	-0.722153

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	1.733080
O2	C5	1.423267
O2	C8	1.425368
O3	C11	1.209643
O4	C12	1.209890
C5	C8	1.458414
C5	C6	1.517971
C5	C10	1.496403
C6	H25	1.093382
C6	H26	1.092296
C6	C7	1.534896
C7	C9	1.553060
C7	C11	1.525229
C7	C12	1.525189
C8	H28	1.086207
C8	H27	1.086153
C9	H30	1.092343
C9	H29	1.093310
C9	C15	1.520276
C10	C16	1.392403
C10	C17	1.390249
C11	C13	1.473555
C12	C14	1.473584
C13	C14	1.388640
C13	C18	1.385553
C14	C19	1.385797
C15	H32	1.088470
C15	H31	1.090719
C15	H33	1.089743
C16	C20	1.383162
C16	H34	1.082651
C17	C21	1.387455
C17	H35	1.082287
C18	H36	1.081888
C18	C22	1.387082
C19	C23	1.387076
C19	H37	1.081970
C20	C24	1.386894
C21	C24	1.385526
C21	H38	1.081413
C22	C23	1.396865
C22	H39	1.081698
C23	H40	1.081622
C24	H41	1.081226

Solvation input


CPCM Dielectric	-0.03742579Eh
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	-1458.31992799	Eh
Nuclear Repulsion	2297.46034765	Eh
Electronic Energy	-3755.78027564	Eh
One Electron Energy	-6561.17344503	Eh
Two Electron Energy	2805.39316939	Eh
Potential Energy	-2911.67951544	Eh
Kinetic Energy	1453.35958744	Eh
Virial Ratio	2.00341302
Dispersion correction	-0.028663189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.81388	-16.44179	-0.62791
y	1.24261	-2.82517	-1.58256
z	11.38927	-9.05558	2.33369
μ [Debye]			7.34262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.31992799	Eh
Final Single Point Energy	-1458.34859118
CPCM Dielectric	-0.03742579	Eh
Nuclear Repulsion	2297.46034765	Eh
Dispersion correction	-0.028663189	Eh

Report data

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