Kadethrin_CONF160_water

Title:	Kadethrin_CONF160_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460901
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_CONF160_water
S	-1.481749	-3.248984	-2.831567
O	2.373664	1.763395	-1.004237
O	3.228751	2.269450	0.997889
O	-1.203047	-0.645207	-2.649144
O	-0.871376	3.472141	1.288614
C	2.341975	-0.748613	1.357095
C	2.303807	-1.141326	-0.114007
C	3.174001	-0.000617	0.362975
C	1.132164	-0.081294	1.965649
C	3.046891	-1.688173	2.300420
C	1.078541	-0.984373	-0.898961
C	2.925180	1.452291	0.159771
C	0.505896	-1.978247	-1.591241
C	0.949093	-3.404019	-1.709938
C	-0.731222	-1.721219	-2.351962
C	-0.310286	-4.252897	-1.864811
C	1.830443	3.095740	-1.150337
C	0.563651	3.179722	-0.378903
C	-0.665862	2.519462	-0.699850
C	0.375998	3.739342	0.839006
C	-1.497954	2.718460	0.347719
C	-2.842762	2.172703	0.674830
C	-2.713709	0.791560	1.275101
C	-2.747830	-0.329949	0.451144
C	-2.493833	0.617056	2.638737
C	-2.562719	-1.602402	0.974554
C	-2.318048	-0.655540	3.167285
C	-2.348074	-1.768693	2.336728
H	2.872756	-2.034950	-0.344306
H	4.237956	-0.220682	0.379396
H	1.419083	0.479872	2.856653
H	0.620288	0.610774	1.296388
H	0.405965	-0.835425	2.271182
H	3.411208	-1.148810	3.176989
H	2.366970	-2.467064	2.650271
H	3.900819	-2.174637	1.828206
H	0.577902	-0.023716	-0.892174
H	1.519202	-3.743438	-0.846206
H	1.583113	-3.527946	-2.591939
H	-0.759617	-4.480974	-0.899236
H	-0.120794	-5.185990	-2.390324
H	2.554345	3.849001	-0.841012
H	1.660050	3.205514	-2.219213
H	-0.884296	1.945207	-1.586797
H	1.006862	4.335527	1.479526
H	-3.366558	2.843535	1.358905
H	-3.432240	2.122656	-0.241763
H	-2.930267	-0.205001	-0.609158
H	-2.462777	1.480262	3.293354
H	-2.591533	-2.463079	0.317094
H	-2.150693	-0.777582	4.229876
H	-2.205819	-2.759339	2.748755

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	1.768439
S1	C16	1.820655
O2	C12	1.325093
O2	C17	1.446229
O3	C12	1.209275
O4	C15	1.211915
O5	C20	1.352585
O5	C21	1.358646
C6	C9	1.509734
C6	C10	1.506500
C6	C7	1.523096
C6	C8	1.496676
C7	H29	1.084115
C7	C11	1.463579
C7	C8	1.511941
C8	C12	1.488000
C8	H30	1.086600
C9	H31	1.091383
C9	H32	1.090360
C9	H33	1.090609
C10	H34	1.091793
C10	H36	1.090333
C10	H35	1.091494
C11	C13	1.339761
C11	H37	1.083304
C13	C14	1.497778
C13	C15	1.474863
C14	H39	1.093282
C14	H38	1.089157
C14	C16	1.526635
C16	H41	1.087536
C16	H40	1.089152
C17	H42	1.089550
C17	C18	1.485572
C17	H43	1.087925
C18	C20	1.353400
C18	C19	1.432010
C19	C21	1.352545
C19	H44	1.078961
C20	H45	1.078745
C21	C22	1.487737
C22	H47	1.090932
C22	H46	1.091942
C22	C23	1.511468
C23	C24	1.392067
C23	C25	1.392229
C24	H48	1.083114
C24	C26	1.388294
C25	H49	1.083795
C25	C27	1.389159
C26	H50	1.083443
C26	C28	1.388972
C27	C28	1.389185
C27	H51	1.082590
C28	H52	1.082304

Solvation input


CPCM Dielectric	-0.04211212Eh
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	-1590.09311817	Eh
Nuclear Repulsion	2903.68717575	Eh
Electronic Energy	-4493.78029392	Eh
One Electron Energy	-7948.41855464	Eh
Two Electron Energy	3454.63826072	Eh
Potential Energy	-3174.29272335	Eh
Kinetic Energy	1584.19960518	Eh
Virial Ratio	2.00372018
Dispersion correction	-0.034892249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.64321	-5.48782	1.15539
y	-9.91841	7.71593	-2.20247
z	13.64721	-13.04900	0.59821
μ [Debye]			6.50207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09311817	Eh
Final Single Point Energy	-1590.12801042
CPCM Dielectric	-0.04211212	Eh
Nuclear Repulsion	2903.68717575	Eh
Dispersion correction	-0.034892249	Eh

Report data

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