indanofan_CONF39_water

Title:	indanofan_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367567
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_CONF39_water
Cl	-3.402426	1.204171	2.176506
O	1.012682	2.090078	-2.358501
O	0.642431	0.172559	2.399822
O	2.618770	-0.434073	-1.834589
C	0.580810	2.069058	-1.008910
C	1.669218	1.833857	0.017834
C	1.974237	0.365514	0.371480
C	0.603477	3.317577	-1.769928
C	3.358879	0.303799	1.048748
C	-0.727160	1.383036	-0.774923
C	0.925674	-0.242482	1.299166
C	1.944134	-0.560203	-0.838647
C	0.357157	-1.434161	0.648800
C	0.961776	-1.629885	-0.587349
C	3.793032	-1.076566	1.516509
C	-1.410000	1.620541	0.413807
C	-1.244054	0.478376	-1.695441
C	-0.640084	-2.281392	1.105461
C	0.595423	-2.684847	-1.407828
C	-2.578445	0.927678	0.676881
C	-2.420139	-0.201909	-1.416272
C	-1.013182	-3.335575	0.285054
C	-0.400456	-3.536740	-0.953960
C	-3.096777	0.011534	-0.225207
H	2.587364	2.300372	-0.345743
H	1.409864	2.355162	0.942788
H	-0.327476	3.733657	-2.143520
H	1.393225	4.041019	-1.585991
H	3.344099	0.995857	1.894080
H	4.087158	0.698764	0.337166
H	4.787084	-1.018959	1.959187
H	3.127197	-1.488325	2.276176
H	3.847783	-1.793961	0.696221
H	-1.023161	2.330824	1.133690
H	-0.725219	0.282599	-2.623780
H	-1.118346	-2.124882	2.063401
H	1.062249	-2.838776	-2.371750
H	-2.811487	-0.914862	-2.129494
H	-1.791755	-4.014847	0.605221
H	-0.714890	-4.369397	-1.568806
H	-4.007063	-0.528979	-0.004631

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	1.733282
O2	C8	1.421485
O2	C5	1.417163
O3	C11	1.209929
O4	C12	1.209522
C5	C10	1.495380
C5	C6	1.514647
C5	C8	1.462348
C6	H26	1.092961
C6	C7	1.540822
C6	H25	1.092161
C7	C9	1.542639
C7	C11	1.526350
C7	C12	1.523898
C8	H28	1.086694
C8	H27	1.085987
C9	H29	1.092588
C9	H30	1.092125
C9	C15	1.520755
C10	C16	1.391315
C10	C17	1.390303
C11	C13	1.471831
C12	C14	1.473906
C13	C18	1.385940
C13	C14	1.389941
C14	C19	1.385765
C15	H31	1.089689
C15	H32	1.090860
C15	H33	1.091112
C16	H34	1.082764
C16	C20	1.383666
C17	H35	1.081356
C17	C21	1.387047
C18	C22	1.386929
C18	H36	1.082072
C19	H37	1.082020
C19	C23	1.386900
C20	C24	1.386272
C21	C24	1.386374
C21	H38	1.081730
C22	H39	1.081708
C22	C23	1.396802
C23	H40	1.081768
C24	H41	1.081401

Solvation input


CPCM Dielectric	-0.04010897Eh
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	-1458.32213934	Eh
Nuclear Repulsion	2303.25047641	Eh
Electronic Energy	-3761.57261574	Eh
One Electron Energy	-6573.27482196	Eh
Two Electron Energy	2811.70220622	Eh
Potential Energy	-2911.68786138	Eh
Kinetic Energy	1453.36572205	Eh
Virial Ratio	2.00341030
Dispersion correction	-0.028706800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.95275	-17.69816	-0.74541
y	-4.37649	3.39877	-0.97772
z	-4.10520	3.97409	-0.13112
μ [Debye]			3.14276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32213934	Eh
Final Single Point Energy	-1458.35084614
CPCM Dielectric	-0.04010897	Eh
Nuclear Repulsion	2303.25047641	Eh
Dispersion correction	-0.028706800	Eh

Report data

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