Kadethrin_CONF86_water

Title:	Kadethrin_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418230
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H24O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Kadethrin_CONF86_water
S	-1.162755	-2.732588	1.861759
O	2.222103	2.383436	-0.560147
O	2.597705	0.896364	1.067174
O	1.331154	-3.196307	2.545802
O	-1.621220	2.046511	1.498666
C	4.143440	-0.649754	-1.184322
C	2.772996	-1.220340	-1.050834
C	2.954669	0.290484	-1.220084
C	5.098331	-0.650761	-0.017648
C	4.835829	-0.845956	-2.511611
C	2.277126	-1.799196	0.210451
C	2.592191	1.185444	-0.108020
C	0.991781	-2.085994	0.435727
C	-0.171481	-1.818330	-0.464957
C	0.596316	-2.724654	1.706964
C	-1.408966	-1.654471	0.415869
C	1.635032	3.300860	0.382681
C	0.214058	2.937793	0.624353
C	-0.888987	3.177380	-0.257762
C	-0.295178	2.246188	1.670483
C	-1.976423	2.614139	0.315934
C	-3.384566	2.464612	-0.128405
C	-3.665603	1.115574	-0.753578
C	-2.962695	0.706803	-1.885993
C	-4.639301	0.272204	-0.230838
C	-3.239957	-0.509406	-2.491415
C	-4.919945	-0.948441	-0.835028
C	-4.224849	-1.340598	-1.969673
H	2.353103	-1.680050	-1.940718
H	2.701018	0.675036	-2.200544
H	5.828095	0.152391	-0.130519
H	4.625019	-0.527633	0.952560
H	5.648637	-1.592905	0.002802
H	4.129854	-0.851532	-3.342538
H	5.562578	-0.052610	-2.693224
H	5.370862	-1.797139	-2.522333
H	3.000457	-2.036177	0.983303
H	-0.315798	-2.658242	-1.149761
H	-0.025065	-0.923926	-1.071628
H	-2.323982	-1.947766	-0.091845
H	-1.516572	-0.630020	0.766904
H	2.211561	3.332822	1.306745
H	1.713039	4.274393	-0.097469
H	-0.866164	3.702615	-1.200002
H	0.141513	1.855987	2.576260
H	-4.066270	2.632527	0.708154
H	-3.586583	3.250576	-0.858975
H	-2.196870	1.349863	-2.304423
H	-5.189012	0.573265	0.653103
H	-2.690235	-0.807609	-3.374998
H	-5.683197	-1.591686	-0.416297
H	-4.444707	-2.288569	-2.443253

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C16	1.820317
S1	C15	1.765887
O2	C12	1.332880
O2	C17	1.440571
O3	C12	1.210239
O4	C15	1.210823
O5	C21	1.359127
O5	C20	1.351954
C6	C8	1.516081
C6	C10	1.509832
C6	C7	1.490471
C6	C9	1.507629
C7	H29	1.086065
C7	C11	1.473703
C7	C8	1.531091
C8	C12	1.472763
C8	H30	1.083292
C9	H33	1.091279
C9	H32	1.086503
C9	H31	1.091031
C10	H36	1.091386
C10	H34	1.090354
C10	H35	1.091121
C11	H37	1.084743
C11	C13	1.336082
C13	C15	1.476592
C13	C14	1.495344
C14	C16	1.527767
C14	H39	1.090617
C14	H38	1.093269
C16	H40	1.086761
C16	H41	1.088258
C17	H43	1.088299
C17	H42	1.089634
C17	C18	1.486402
C18	C20	1.353524
C18	C19	1.432563
C19	H44	1.078985
C19	C21	1.352363
C20	H45	1.078605
C21	C22	1.484137
C22	H46	1.092129
C22	C23	1.513184
C22	H47	1.091917
C23	C25	1.390186
C23	C24	1.394108
C24	H48	1.084019
C24	C26	1.386569
C25	H49	1.083592
C25	C27	1.390604
C26	H50	1.082515
C26	C28	1.390362
C27	H51	1.082429
C27	C28	1.387215
C28	H52	1.082250

Solvation input


CPCM Dielectric	-0.04388086Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1590.09654040	Eh
Nuclear Repulsion	2831.53147617	Eh
Electronic Energy	-4421.62801657	Eh
One Electron Energy	-7803.46430181	Eh
Two Electron Energy	3381.83628524	Eh
Potential Energy	-3174.31474187	Eh
Kinetic Energy	1584.21820147	Eh
Virial Ratio	2.00371056
Dispersion correction	-0.030894113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.74782	-10.30079	-0.55297
y	2.50512	-0.54195	1.96317
z	-16.89445	13.31464	-3.57981
μ [Debye]			10.47234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.0965404	Eh
Final Single Point Energy	-1590.12743452
CPCM Dielectric	-0.04388086	Eh
Nuclear Repulsion	2831.53147617	Eh
Dispersion correction	-0.030894113	Eh

Report data

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