benzobicyclon_CONF2_octanol

Title:	benzobicyclon_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377474
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19ClO4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
benzobicyclon_CONF2_octanol
Cl	1.041398	-0.452054	-2.207116
S	-2.911886	-1.200797	0.798684
S	6.042595	-0.515559	-0.173448
O	0.907504	2.057458	0.215454
O	-0.355076	-1.638739	1.233993
O	6.681332	-1.185822	0.955524
O	6.319106	-0.987126	-1.527608
C	-3.054846	1.392700	-0.247903
C	-1.230854	2.843955	-0.465175
C	-2.304514	2.183039	-1.313629
C	-3.233077	2.425155	0.891395
C	-2.029812	3.376614	0.747595
C	-2.183286	0.274262	0.246413
C	-0.264041	1.794970	0.014044
C	-0.821116	0.460670	0.305875
C	0.066019	-0.626852	0.702972
C	1.542777	-0.548310	0.451744
C	-4.633148	-0.989990	0.404477
C	2.083566	-0.502699	-0.827832
C	2.402017	-0.635213	1.540044
C	-5.122873	-1.456172	-0.811126
C	-5.498040	-0.465877	1.358775
C	3.450913	-0.507927	-1.031988
C	3.774824	-0.624254	1.364719
C	4.281608	-0.553424	0.076833
C	-6.480204	-1.366000	-1.082685
C	-6.854645	-0.380190	1.080092
C	-7.345061	-0.826893	-0.139432
C	6.429260	1.216689	-0.089215
H	-4.008658	1.016592	-0.606002
H	-0.671567	3.631543	-0.970802
H	-1.910264	1.557549	-2.116615
H	-2.965618	2.928823	-1.759644
H	-3.284044	1.953791	1.872822
H	-4.174802	2.954211	0.742207
H	-2.365148	4.391076	0.529897
H	-1.422861	3.433278	1.651739
H	1.993030	-0.693819	2.540209
H	-4.448219	-1.877950	-1.545283
H	-5.115961	-0.121733	2.311354
H	3.853836	-0.477645	-2.035504
H	4.428025	-0.676317	2.225377
H	-6.861852	-1.720490	-2.031284
H	-7.528471	0.034002	1.818697
H	-8.403826	-0.759174	-0.353581
H	7.506155	1.323781	-0.227573
H	5.900903	1.748408	-0.878436
H	6.141994	1.609495	0.884516

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	C19	1.729481
S2	C13	1.735414
S2	C18	1.778365
S3	O6	1.460074
S3	C25	1.779087
S3	O7	1.460337
S3	C29	1.776876
O4	C14	1.217367
O5	C16	1.217875
C8	C13	1.501622
C8	H30	1.086025
C8	C10	1.524272
C8	C11	1.547814
C9	H31	1.090301
C9	C14	1.504908
C9	C10	1.519681
C9	C12	1.546891
C10	H33	1.091871
C10	H32	1.091539
C11	C12	1.540714
C11	H35	1.090414
C11	H34	1.089945
C12	H36	1.090402
C12	H37	1.090448
C13	C15	1.376151
C14	C15	1.475078
C15	C16	1.458560
C16	C17	1.500033
C17	C20	1.389332
C17	C19	1.389909
C18	C22	1.390474
C18	C21	1.390988
C19	C23	1.382514
C20	C24	1.384001
C20	H38	1.082144
C21	C26	1.387164
C21	H39	1.082609
C22	H40	1.082509
C22	C27	1.387582
C23	H41	1.081808
C23	C25	1.386221
C24	H42	1.081718
C24	C25	1.385820
C26	C28	1.388647
C26	H43	1.082201
C27	H44	1.082189
C27	C28	1.388269
C28	H45	1.082326
C29	H46	1.091015
C29	H48	1.088563
C29	H47	1.088465

Solvation input


CPCM Dielectric	-0.04578585Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2407.40309039	Eh
Nuclear Repulsion	3263.16502061	Eh
Electronic Energy	-5670.56811100	Eh
One Electron Energy	-9795.51785072	Eh
Two Electron Energy	4124.94973972	Eh
Potential Energy	-4807.67458089	Eh
Kinetic Energy	2400.27149050	Eh
Virial Ratio	2.00297116
Dispersion correction	-0.028786845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.40409	18.54654	-4.85755
y	19.66386	-16.41286	3.25100
z	5.02824	-5.10443	-0.07619
μ [Debye]			14.85824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.40309039	Eh
Final Single Point Energy	-2407.43187724
CPCM Dielectric	-0.04578585	Eh
Nuclear Repulsion	3263.16502061	Eh
Dispersion correction	-0.028786845	Eh

Report data

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