benzobicyclon_CONF23_water

Title:	benzobicyclon_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377465
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_CONF23_water
Cl	0.503902	-3.023107	-1.698216
S	-3.506892	0.543683	0.344895
S	4.021778	-1.054520	1.819882
O	0.101886	1.887314	-3.026714
O	-1.462392	-1.023045	-2.223880
O	4.911863	-2.029729	1.192160
O	4.557738	0.250102	2.204641
C	-3.238554	2.891613	-0.947230
C	-1.484421	3.560615	-2.350746
C	-3.004722	3.415116	-2.357007
C	-2.406656	3.866995	-0.087762
C	-1.197250	4.218682	-0.974483
C	-2.633045	1.519816	-0.805025
C	-0.880571	2.186559	-2.363388
C	-1.515175	1.193182	-1.488933
C	-0.912436	-0.177943	-1.556614
C	0.358983	-0.421468	-0.818810
C	-2.333495	-0.602309	1.015713
C	1.023878	-1.653841	-0.794417
C	0.894884	0.621816	-0.062768
C	-1.413371	-0.149923	1.956679
C	-2.394841	-1.950013	0.677268
C	2.158233	-1.835723	-0.017074
C	2.023391	0.462207	0.716637
C	2.632555	-0.779893	0.740277
C	-0.522546	-1.045682	2.527005
C	-1.503986	-2.840707	1.257324
C	-0.563410	-2.388182	2.173677
C	3.278977	-1.808012	3.241310
H	-4.290305	2.878291	-0.656085
H	-1.087124	4.139309	-3.184149
H	-3.379072	2.748337	-3.135519
H	-3.483152	4.387708	-2.484006
H	-2.122536	3.436075	0.872825
H	-3.008093	4.752422	0.120091
H	-1.109743	5.296739	-1.105305
H	-0.253593	3.876092	-0.547248
H	0.397758	1.582461	-0.045991
H	-1.383670	0.897556	2.229052
H	-3.123161	-2.299472	-0.042593
H	2.648723	-2.800211	-0.005500
H	2.395487	1.290463	1.302447
H	0.205171	-0.693301	3.246261
H	-1.540279	-3.886971	0.985542
H	0.138189	-3.083326	2.616476
H	2.545374	-1.130638	3.673992
H	2.806407	-2.745297	2.954015
H	4.075056	-2.001273	3.961502

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	1.721080
S2	C13	1.743204
S2	C18	1.772048
S3	O7	1.461961
S3	C25	1.780704
S3	O6	1.461957
S3	C29	1.771994
O4	C14	1.222608
O5	C16	1.209088
C8	H30	1.091386
C8	C11	1.543408
C8	C10	1.521908
C8	C13	1.506217
C9	C14	1.500941
C9	C12	1.552295
C9	H31	1.089629
C9	C10	1.527260
C10	H32	1.091244
C10	H33	1.091311
C11	C12	1.540331
C11	H35	1.090372
C11	H34	1.090479
C12	H36	1.089486
C12	H37	1.091048
C13	C15	1.350575
C14	C15	1.467716
C15	C16	1.499286
C16	C17	1.490022
C17	C20	1.395432
C17	C19	1.400508
C18	C22	1.390904
C18	C21	1.391653
C19	C23	1.387121
C20	C24	1.380752
C20	H38	1.081783
C21	H39	1.082719
C21	C26	1.386083
C22	C27	1.386875
C22	H40	1.082022
C23	H41	1.082105
C23	C25	1.383235
C24	H42	1.080572
C24	C25	1.383637
C26	H43	1.082162
C26	C28	1.388818
C27	H44	1.081597
C27	C28	1.388944
C28	H45	1.082376
C29	H47	1.088285
C29	H48	1.090765
C29	H46	1.088220

Solvation input


CPCM Dielectric	-0.06489198Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2407.38857109	Eh
Nuclear Repulsion	3486.59228572	Eh
Electronic Energy	-5893.98085681	Eh
One Electron Energy	-10240.61630787	Eh
Two Electron Energy	4346.63545105	Eh
Potential Energy	-4807.66572412	Eh
Kinetic Energy	2400.27715303	Eh
Virial Ratio	2.00296275
Dispersion correction	-0.037088725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.20575	6.32511	-2.88064
y	20.48383	-19.17803	1.30580
z	12.77598	-9.27169	3.50430
μ [Debye]			11.99861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.38857109	Eh
Final Single Point Energy	-2407.42565982
CPCM Dielectric	-0.06489198	Eh
Nuclear Repulsion	3486.59228572	Eh
Dispersion correction	-0.037088725	Eh

Report data

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