Kadethrin_CONF177_water

Title:	Kadethrin_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411452
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_CONF177_water
S	-0.128538	-0.163585	-3.998115
O	2.232665	1.779357	0.407613
O	1.604082	0.804896	2.322208
O	-0.962322	-1.352091	-1.812310
O	-1.754087	1.833290	-1.405684
C	3.325758	-1.602897	1.324251
C	3.034584	-1.193744	-0.095984
C	3.354025	-0.151179	0.970544
C	2.233137	-2.191215	2.184616
C	4.672802	-2.242571	1.566208
C	1.682606	-1.256723	-0.677425
C	2.298932	0.830739	1.335005
C	1.356230	-0.699108	-1.848540
C	2.224617	0.138903	-2.731215
C	-0.017163	-0.842684	-2.373583
C	1.669269	0.072871	-4.151968
C	1.210209	2.789956	0.506219
C	-0.089703	2.287451	-0.009616
C	-1.082807	1.517439	0.681385
C	-0.554060	2.439489	-1.272220
C	-2.069420	1.270055	-0.211530
C	-3.362276	0.538075	-0.123625
C	-3.506753	-0.136588	1.212282
C	-4.292343	0.427357	2.211498
C	-2.820241	-1.318334	1.483718
C	-4.397058	-0.177672	3.457953
C	-2.920601	-1.923896	2.727784
C	-3.709431	-1.354233	3.719945
H	3.835601	-1.330553	-0.816409
H	4.330889	0.312003	0.861690
H	2.457733	-2.035611	3.240191
H	1.242916	-1.781288	1.998693
H	2.178539	-3.267865	2.017125
H	4.631047	-3.314282	1.364870
H	5.446602	-1.813567	0.928221
H	4.984791	-2.109823	2.603750
H	0.912871	-1.796292	-0.134127
H	3.266069	-0.182121	-2.719907
H	2.201858	1.172976	-2.377563
H	2.080959	-0.768281	-4.706829
H	1.859748	0.984593	-4.713487
H	1.128769	3.149776	1.532002
H	1.575318	3.608798	-0.110000
H	-1.061697	1.201970	1.711610
H	-0.161546	2.946174	-2.140428
H	-4.192642	1.231349	-0.283857
H	-3.418820	-0.200812	-0.928124
H	-4.829172	1.347471	2.012652
H	-2.198420	-1.765103	0.716801
H	-5.016326	0.272076	4.223304
H	-2.381705	-2.842108	2.923407
H	-3.788510	-1.827017	4.690251

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	C15	1.764280
S1	C16	1.819806
O2	C17	1.440989
O2	C12	1.328278
O3	C12	1.207499
O4	C15	1.211548
O5	C20	1.351057
O5	C21	1.357451
C6	C10	1.510713
C6	C7	1.506405
C6	C9	1.510022
C6	C8	1.494454
C7	H29	1.085982
C7	C11	1.473053
C7	C8	1.525276
C8	C12	1.486680
C8	H30	1.086577
C9	H31	1.090364
C9	H32	1.087725
C9	H33	1.090967
C10	H36	1.091537
C10	H35	1.090797
C10	H34	1.091258
C11	C13	1.337522
C11	H37	1.085725
C13	C14	1.495150
C13	C15	1.477326
C14	H39	1.093112
C14	H38	1.089865
C14	C16	1.526863
C16	H40	1.088529
C16	H41	1.087577
C17	H43	1.087903
C17	C18	1.486058
C17	H42	1.090107
C18	C19	1.434105
C18	C20	1.353851
C19	H44	1.077650
C19	C21	1.353477
C20	H45	1.079158
C21	C22	1.488287
C22	H46	1.093531
C22	C23	1.503560
C22	H47	1.093787
C23	C25	1.393377
C23	C24	1.390546
C24	H48	1.083667
C24	C26	1.389487
C25	C27	1.387255
C25	H49	1.083709
C26	H50	1.082372
C26	C28	1.387720
C27	H51	1.082493
C27	C28	1.389659
C28	H52	1.082253

Solvation input


CPCM Dielectric	-0.04435870Eh
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	-1590.09342028	Eh
Nuclear Repulsion	2878.36231794	Eh
Electronic Energy	-4468.45573822	Eh
One Electron Energy	-7898.85367955	Eh
Two Electron Energy	3430.39794133	Eh
Potential Energy	-3174.30421305	Eh
Kinetic Energy	1584.21079277	Eh
Virial Ratio	2.00371329
Dispersion correction	-0.032350528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.72486	-10.73754	2.98731
y	-8.30103	9.10132	0.80029
z	11.56635	-12.58264	-1.01629
μ [Debye]			8.27446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09342028	Eh
Final Single Point Energy	-1590.1257708
CPCM Dielectric	-0.0443587	Eh
Nuclear Repulsion	2878.36231794	Eh
Dispersion correction	-0.032350528	Eh

Report data

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