Kadethrin_CONF164_water

Title:	Kadethrin_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460903
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H24O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Kadethrin_CONF164_water
S	-1.460278	-3.409169	-1.102549
O	2.326137	1.431672	1.169622
O	3.119136	2.790665	-0.409833
O	-0.945722	-1.821898	0.920684
O	-1.165960	3.721850	-0.353739
C	4.206972	-0.718042	0.101833
C	2.966093	-0.865791	-0.737243
C	3.639072	0.504657	-0.571163
C	4.171973	-0.921491	1.596702
C	5.483411	-1.237493	-0.518245
C	1.661417	-1.204009	-0.167575
C	3.008357	1.680075	0.063131
C	0.725536	-1.907846	-0.819516
C	0.771312	-2.430846	-2.221766
C	-0.542367	-2.246620	-0.140033
C	-0.102793	-3.679889	-2.282207
C	1.569813	2.508323	1.753438
C	0.341646	2.765524	0.961302
C	-0.745887	1.854624	0.761334
C	0.032603	3.875527	0.255629
C	-1.633349	2.483305	-0.042845
C	-2.944052	2.092126	-0.627969
C	-3.513447	0.855514	0.014354
C	-3.850362	0.856353	1.367612
C	-3.733493	-0.299133	-0.727711
C	-4.394048	-0.270904	1.962695
C	-4.289531	-1.427944	-0.136508
C	-4.618174	-1.418375	1.210252
H	3.136405	-1.265689	-1.729982
H	4.176106	0.810356	-1.461422
H	3.247878	-0.618475	2.079093
H	4.324548	-1.979735	1.816491
H	4.987072	-0.369455	2.067748
H	5.499334	-1.095983	-1.599119
H	6.351007	-0.723770	-0.100423
H	5.598094	-2.304055	-0.318307
H	1.449745	-0.911811	0.853559
H	1.780594	-2.672972	-2.551752
H	0.377042	-1.676188	-2.907263
H	0.448162	-4.570484	-1.984424
H	-0.519606	-3.844751	-3.272964
H	1.325949	2.151897	2.752453
H	2.182568	3.404274	1.855392
H	-0.841029	0.863379	1.174634
H	0.540570	4.815282	0.104599
H	-3.648179	2.922706	-0.515345
H	-2.835609	1.931230	-1.704691
H	-3.687077	1.748788	1.960388
H	-3.473322	-0.317612	-1.779304
H	-4.650458	-0.252692	3.014135
H	-4.461346	-2.314965	-0.731787
H	-5.049588	-2.296678	1.672556

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	1.818694
S1	C15	1.766499
O2	C17	1.439460
O2	C12	1.323424
O3	C12	1.212179
O4	C15	1.211695
O5	C20	1.353329
O5	C21	1.359817
C6	C8	1.506794
C6	C10	1.511166
C6	C9	1.509056
C6	C7	1.505211
C7	H29	1.083723
C7	C11	1.463247
C7	C8	1.535777
C8	H30	1.083706
C8	C12	1.477071
C9	H32	1.091543
C9	H33	1.091336
C9	H31	1.085574
C10	H35	1.091425
C10	H36	1.091184
C10	H34	1.090214
C11	H37	1.083005
C11	C13	1.340256
C13	C14	1.497307
C13	C15	1.477851
C14	H38	1.089112
C14	H39	1.093098
C14	C16	1.525720
C16	H40	1.088754
C16	H41	1.087434
C17	H43	1.090225
C17	H42	1.088366
C17	C18	1.483922
C18	C20	1.351143
C18	C19	1.432639
C19	H44	1.078163
C19	C21	1.352602
C20	H45	1.078879
C21	C22	1.487728
C22	H47	1.094065
C22	H46	1.094688
C22	C23	1.505323
C23	C24	1.394568
C23	C25	1.390068
C24	H48	1.083737
C24	C26	1.385795
C25	C27	1.390293
C25	H49	1.083457
C26	H50	1.082407
C26	C28	1.390357
C27	C28	1.386312
C27	H51	1.081981
C28	H52	1.082247

Solvation input


CPCM Dielectric	-0.04750391Eh
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	-1590.09505969	Eh
Nuclear Repulsion	2815.32803106	Eh
Electronic Energy	-4405.42309075	Eh
One Electron Energy	-7772.47638523	Eh
Two Electron Energy	3367.05329448	Eh
Potential Energy	-3174.30720583	Eh
Kinetic Energy	1584.21214614	Eh
Virial Ratio	2.00371346
Dispersion correction	-0.029745423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.26478	-13.58775	1.67703
y	-7.29110	5.77130	-1.51980
z	-1.01654	-0.18707	-1.20360
μ [Debye]			6.51558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09505969	Eh
Final Single Point Energy	-1590.12480512
CPCM Dielectric	-0.04750391	Eh
Nuclear Repulsion	2815.32803106	Eh
Dispersion correction	-0.029745423	Eh

Report data

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