indanofan_CONF41_water

Title:	indanofan_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367564
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_water
Cl	-2.847685	-0.105024	-3.295450
O	0.202518	3.567848	-0.167821
O	2.289418	0.682928	2.369626
O	1.047786	-1.096797	-1.813813
C	0.356354	2.172466	0.070193
C	1.652454	1.611155	-0.479958
C	2.027981	0.198630	-0.001027
C	0.402735	3.129647	1.171612
C	3.506964	-0.065975	-0.349985
C	-0.879758	1.357539	-0.149057
C	1.797574	0.009238	1.493064
C	1.156037	-0.886023	-0.627595
C	0.882178	-1.128534	1.685688
C	0.501205	-1.642868	0.451578
C	4.027382	-1.438940	0.046063
C	-1.273969	1.070322	-1.452770
C	-1.612942	0.847322	0.916637
C	0.377637	-1.647165	2.867568
C	-0.399413	-2.691579	0.354582
C	-2.377438	0.264302	-1.668062
C	-2.721659	0.046814	0.682928
C	-0.525153	-2.695786	2.775567
C	-0.910494	-3.209989	1.534899
C	-3.109782	-0.258184	-0.612378
H	1.610487	1.596311	-1.572944
H	2.465056	2.288885	-0.209244
H	-0.449578	3.244360	1.834784
H	1.361980	3.385853	1.612079
H	4.103210	0.709229	0.136038
H	3.622684	0.081450	-1.426180
H	3.972056	-1.608745	1.122402
H	3.488765	-2.248610	-0.447986
H	5.075124	-1.531548	-0.238869
H	-0.712237	1.460402	-2.292239
H	-1.311328	1.058478	1.934191
H	0.667692	-1.245090	3.829254
H	-0.703083	-3.087127	-0.605491
H	-3.282962	-0.355419	1.515267
H	-0.943841	-3.122964	3.676796
H	-1.620857	-4.025055	1.499748
H	-3.967170	-0.891308	-0.794975

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	1.733761
O2	C5	1.423870
O2	C8	1.423442
O3	C11	1.210012
O4	C12	1.209652
C5	C10	1.496713
C5	C8	1.459956
C5	C6	1.515787
C6	C7	1.538058
C6	H26	1.092212
C6	H25	1.093892
C7	C11	1.523570
C7	C12	1.526219
C7	C9	1.542458
C8	H28	1.086188
C8	H27	1.085999
C9	C15	1.520764
C9	H30	1.092392
C9	H29	1.092094
C10	C17	1.390534
C10	C16	1.391964
C11	C13	1.472949
C12	C14	1.471813
C13	C18	1.385778
C13	C14	1.390218
C14	C19	1.385755
C15	H31	1.091055
C15	H32	1.090760
C15	H33	1.089737
C16	H34	1.082780
C16	C20	1.383352
C17	C21	1.387331
C17	H35	1.082116
C18	H36	1.081959
C18	C22	1.386759
C19	H37	1.081857
C19	C23	1.386759
C20	C24	1.387007
C21	C24	1.386175
C21	H38	1.081499
C22	C23	1.397193
C22	H39	1.081663
C23	H40	1.081750
C24	H41	1.081343

Solvation input


CPCM Dielectric	-0.03820852Eh
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	-1458.32214981	Eh
Nuclear Repulsion	2285.96133313	Eh
Electronic Energy	-3744.28348295	Eh
One Electron Energy	-6537.98215430	Eh
Two Electron Energy	2793.69867135	Eh
Potential Energy	-2911.68074208	Eh
Kinetic Energy	1453.35859227	Eh
Virial Ratio	2.00341523
Dispersion correction	-0.028403788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.26355	-16.75428	-0.49073
y	-3.10143	1.23530	-1.86612
z	13.25353	-10.99375	2.25978
μ [Debye]			7.55296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32214981	Eh
Final Single Point Energy	-1458.3505536
CPCM Dielectric	-0.03820852	Eh
Nuclear Repulsion	2285.96133313	Eh
Dispersion correction	-0.028403788	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License