indanofan_CONF1_water

Title:	indanofan_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367584
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_CONF1_water
Cl	-3.885205	-0.872990	-0.323677
O	0.594400	1.078903	-2.326018
O	0.690186	0.481282	2.372443
O	3.077211	-0.704676	-1.504029
C	0.498430	1.797705	-1.108964
C	1.756198	1.804011	-0.265433
C	2.128848	0.466437	0.407297
C	0.508577	2.496208	-2.395059
C	3.450710	0.650809	1.167319
C	-0.804300	1.651872	-0.387367
C	1.026877	-0.039770	1.333769
C	2.233183	-0.637870	-0.640118
C	0.461503	-1.272034	0.756465
C	1.151045	-1.608245	-0.402890
C	3.960057	-0.591220	1.882474
C	-1.663411	0.602390	-0.686626
C	-1.148225	2.559653	0.610887
C	-0.620155	-2.021638	1.193839
C	0.779506	-2.703635	-1.168268
C	-2.839821	0.463050	0.032512
C	-2.330930	2.406855	1.314234
C	-1.000399	-3.110853	0.426279
C	-0.309233	-3.447738	-0.741188
C	-3.187510	1.349501	1.036666
H	2.601491	2.101181	-0.890498
H	1.667209	2.565470	0.512358
H	-0.419900	2.891961	-2.795316
H	1.410288	3.009193	-2.717492
H	3.313511	1.462927	1.884522
H	4.199109	0.997724	0.451533
H	4.151315	-1.415618	1.194370
H	4.900601	-0.368656	2.385319
H	3.265050	-0.946338	2.644380
H	-1.412950	-0.114266	-1.457148
H	-0.488297	3.385171	0.845500
H	-1.162761	-1.755773	2.091386
H	1.312033	-2.964903	-2.073313
H	-2.591979	3.112340	2.091596
H	-1.849024	-3.709497	0.728447
H	-0.635411	-4.301709	-1.319676
H	-4.105330	1.224077	1.594769

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	1.733407
O2	C8	1.421579
O2	C5	1.416724
O3	C11	1.209835
O4	C12	1.209623
C5	C8	1.463574
C5	C10	1.496354
C5	C6	1.514452
C6	C7	1.542899
C6	H25	1.092491
C6	H26	1.092107
C7	C9	1.535886
C7	C12	1.525601
C7	C11	1.526085
C8	H28	1.086370
C8	H27	1.085770
C9	H30	1.092154
C9	H29	1.092126
C9	C15	1.521025
C10	C16	1.388899
C10	C17	1.392430
C11	C13	1.473568
C12	C14	1.472728
C13	C18	1.386790
C13	C14	1.390183
C14	C19	1.386984
C15	H31	1.090733
C15	H32	1.089500
C15	H33	1.090708
C16	H34	1.081680
C16	C20	1.385827
C17	H35	1.082603
C17	C21	1.384498
C18	C22	1.385685
C18	H36	1.081987
C19	H37	1.082106
C19	C23	1.386160
C20	C24	1.383838
C21	H38	1.081733
C21	C24	1.388802
C22	H39	1.081594
C22	C23	1.397920
C23	H40	1.081807
C24	H41	1.081482

Solvation input


CPCM Dielectric	-0.03794702Eh
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	-1458.32274263	Eh
Nuclear Repulsion	2296.53784146	Eh
Electronic Energy	-3754.86058409	Eh
One Electron Energy	-6559.96753680	Eh
Two Electron Energy	2805.10695271	Eh
Potential Energy	-2911.68309518	Eh
Kinetic Energy	1453.36035255	Eh
Virial Ratio	2.00341443
Dispersion correction	-0.028080363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.77550	-19.36382	-0.58832
y	6.13471	-5.62348	0.51123
z	5.31414	-4.93580	0.37834
μ [Debye]			2.20216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32274263	Eh
Final Single Point Energy	-1458.35082299
CPCM Dielectric	-0.03794702	Eh
Nuclear Repulsion	2296.53784146	Eh
Dispersion correction	-0.028080363	Eh

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