indanofan_CONF71_water

Title:	indanofan_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367556
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_water
Cl	-2.745981	0.097156	-3.403944
O	0.377185	3.551227	-0.195033
O	1.964545	0.656660	2.572222
O	0.996173	-1.137672	-1.669539
C	0.445052	2.163405	0.109003
C	1.743312	1.510052	-0.324534
C	1.966163	0.088979	0.205701
C	0.454292	3.162323	1.172573
C	3.460056	-0.317179	0.080939
C	-0.809433	1.396431	-0.168333
C	1.594850	-0.067768	1.676896
C	1.106094	-0.970206	-0.476752
C	0.724312	-1.247601	1.818958
C	0.439649	-1.772175	0.564861
C	4.058970	-0.202547	-1.311283
C	-1.178898	1.162650	-1.490150
C	-1.579778	0.872658	0.863221
C	0.172406	-1.790516	2.967990
C	-0.408124	-2.857172	0.412729
C	-2.298672	0.396073	-1.755944
C	-2.701365	0.105932	0.578450
C	-0.676440	-2.877742	2.821653
C	-0.964710	-3.403294	1.559742
C	-3.066994	-0.144191	-0.734528
H	1.778254	1.483772	-1.417116
H	2.576880	2.139083	-0.002647
H	-0.440567	3.341004	1.761822
H	1.387916	3.396134	1.675869
H	3.580811	-1.340126	0.447692
H	4.019867	0.324735	0.765115
H	4.017742	0.816779	-1.693506
H	5.110329	-0.488805	-1.270546
H	3.574777	-0.856346	-2.034950
H	-0.585842	1.562977	-2.303049
H	-1.301859	1.052660	1.893942
H	0.387094	-1.379676	3.945749
H	-0.637567	-3.260869	-0.564618
H	-3.292867	-0.307473	1.383881
H	-1.128808	-3.325909	3.696131
H	-1.635943	-4.247943	1.480649
H	-3.937161	-0.746257	-0.958108

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	1.733592
O2	C5	1.422355
O2	C8	1.423916
O3	C11	1.209578
O4	C12	1.209491
C5	C8	1.459145
C5	C6	1.516675
C5	C10	1.496294
C6	C7	1.533056
C6	H26	1.092761
C6	H25	1.093456
C7	C9	1.553141
C7	C11	1.525404
C7	C12	1.525560
C8	H28	1.086107
C8	H27	1.086238
C9	H29	1.093394
C9	C15	1.519908
C9	H30	1.092492
C10	C17	1.389918
C10	C16	1.392249
C11	C13	1.473100
C12	C14	1.473859
C13	C14	1.388874
C13	C18	1.385508
C14	C19	1.385309
C15	H33	1.088848
C15	H32	1.090394
C15	H31	1.089413
C16	H34	1.082951
C16	C20	1.382816
C17	H35	1.082601
C17	C21	1.388136
C18	H36	1.082078
C18	C22	1.387088
C19	H37	1.082046
C19	C23	1.386966
C20	C24	1.387622
C21	C24	1.385697
C21	H38	1.081433
C22	H39	1.081759
C22	C23	1.397041
C23	H40	1.081777
C24	H41	1.081509

Solvation input


CPCM Dielectric	-0.03780927Eh
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	-1458.32066595	Eh
Nuclear Repulsion	2274.92122871	Eh
Electronic Energy	-3733.24189465	Eh
One Electron Energy	-6516.10238094	Eh
Two Electron Energy	2782.86048629	Eh
Potential Energy	-2911.67442775	Eh
Kinetic Energy	1453.35376180	Eh
Virial Ratio	2.00341755
Dispersion correction	-0.027735138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.39978	-16.76203	-0.36225
y	-1.51362	-0.50017	-2.01379
z	10.94540	-8.70708	2.23832
μ [Debye]			7.70824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32066595	Eh
Final Single Point Energy	-1458.34840109
CPCM Dielectric	-0.03780927	Eh
Nuclear Repulsion	2274.92122871	Eh
Dispersion correction	-0.027735138	Eh

Report data

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