indanofan_CONF23_water

Title:	indanofan_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367576
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_CONF23_water
Cl	-3.716465	-0.636990	0.548833
O	0.515924	3.703824	0.001868
O	1.464399	0.241352	2.412076
O	1.643653	-0.570824	-2.221534
C	0.555505	2.283512	0.062473
C	1.931021	1.705062	-0.211735
C	2.071209	0.201242	0.050490
C	0.338463	3.077169	1.267773
C	3.564570	-0.225495	0.081492
C	-0.604360	1.589259	-0.580232
C	1.367849	-0.266073	1.317608
C	1.420567	-0.657190	-1.036188
C	0.520102	-1.425250	0.982222
C	0.532363	-1.636594	-0.390677
C	4.426282	0.404814	1.163608
C	-1.539336	0.912574	0.195198
C	-0.722260	1.574226	-1.967406
C	-0.270854	-2.194031	1.820413
C	-0.246327	-2.622008	-0.975878
C	-2.563626	0.214548	-0.425097
C	-1.755452	0.876441	-2.571110
C	-1.049688	-3.184250	1.240152
C	-1.039965	-3.394116	-0.140377
C	-2.682267	0.183002	-1.804327
H	2.203446	1.890114	-1.255282
H	2.653525	2.250248	0.396796
H	-0.656211	3.160751	1.696354
H	1.153648	3.204054	1.974189
H	3.982408	0.017157	-0.898390
H	3.613271	-1.313811	0.175855
H	5.441311	0.016247	1.075230
H	4.491147	1.488411	1.069347
H	4.080253	0.171349	2.169176
H	-1.462679	0.918054	1.274941
H	0.003390	2.096031	-2.578867
H	-0.290433	-2.025395	2.889028
H	-0.244767	-2.780277	-2.046188
H	-1.842614	0.862648	-3.649158
H	-1.683660	-3.800778	1.863152
H	-1.667233	-4.168518	-0.560972
H	-3.484200	-0.366514	-2.278146

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	1.732828
O2	C8	1.423624
O2	C5	1.422155
O3	C11	1.210232
O4	C12	1.209244
C5	C8	1.459365
C5	C6	1.517181
C5	C10	1.496778
C6	C7	1.532935
C6	H26	1.090665
C6	H25	1.094281
C7	C9	1.553445
C7	C12	1.530068
C7	C11	1.522723
C8	H28	1.086117
C8	H27	1.086298
C9	H30	1.093484
C9	H29	1.092537
C9	C15	1.520136
C10	C16	1.390458
C10	C17	1.392256
C11	C13	1.474737
C12	C14	1.471334
C13	C14	1.389125
C13	C18	1.385352
C14	C19	1.385590
C15	H32	1.089622
C15	H33	1.088765
C15	H31	1.090449
C16	H34	1.082475
C16	C20	1.386065
C17	H35	1.082928
C17	C21	1.385225
C18	H36	1.082016
C18	C22	1.387018
C19	C23	1.387110
C19	H37	1.081950
C20	C24	1.384683
C21	C24	1.388452
C21	H38	1.081654
C22	H39	1.081738
C22	C23	1.396424
C23	H40	1.081695
C24	H41	1.081466

Solvation input


CPCM Dielectric	-0.03551708Eh
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	-1458.32002008	Eh
Nuclear Repulsion	2306.56339280	Eh
Electronic Energy	-3764.88341288	Eh
One Electron Energy	-6579.30942117	Eh
Two Electron Energy	2814.42600829	Eh
Potential Energy	-2911.67447830	Eh
Kinetic Energy	1453.35445823	Eh
Virial Ratio	2.00341662
Dispersion correction	-0.028972807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.59472	-20.86588	-0.27116
y	2.33812	-4.25974	-1.92162
z	0.46816	-0.27678	0.19138
μ [Debye]			4.95668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32002008	Eh
Final Single Point Energy	-1458.34899288
CPCM Dielectric	-0.03551708	Eh
Nuclear Repulsion	2306.5633928	Eh
Dispersion correction	-0.028972807	Eh

Report data

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