Kadethrin_CONF7_gas

Title:	Kadethrin_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418320
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_CONF7_gas
S	-1.580810	-3.068632	1.491529
O	2.609811	1.516603	0.647123
O	2.613810	2.591666	-1.311136
O	0.161563	-1.563860	2.764838
O	-1.385914	3.267652	0.150496
C	3.995706	-0.794408	-0.811036
C	2.519059	-1.066089	-0.852691
C	3.071800	0.283612	-1.318920
C	4.730040	-0.670002	0.502087
C	4.830322	-1.472082	-1.873966
C	1.712467	-1.243934	0.360479
C	2.750415	1.580727	-0.676251
C	0.491530	-1.786346	0.388190
C	-0.369075	-2.224955	-0.752771
C	-0.168607	-2.006708	1.698460
C	-1.234151	-3.385974	-0.262374
C	2.029638	2.656043	1.296265
C	0.571872	2.710400	1.021668
C	-0.417627	1.782635	1.475011
C	-0.080112	3.578979	0.215883
C	-1.585741	2.163984	0.910361
C	-2.951994	1.579869	0.934173
C	-3.239681	0.625226	-0.205093
C	-2.953857	0.959528	-1.527067
C	-3.826324	-0.607880	0.055222
C	-3.251629	0.082684	-2.558664
C	-4.137734	-1.482122	-0.977019
C	-3.848423	-1.141406	-2.289008
H	2.185851	-1.672228	-1.689204
H	3.072122	0.403869	-2.395960
H	5.025457	-1.660288	0.852483
H	5.640627	-0.084972	0.364208
H	4.158358	-0.194958	1.292397
H	5.744114	-0.908272	-2.068758
H	5.118071	-2.475012	-1.554110
H	4.293612	-1.566785	-2.818670
H	2.147813	-0.969754	1.313216
H	0.203376	-2.526334	-1.630836
H	-1.016129	-1.396880	-1.057978
H	-0.714429	-4.339852	-0.351922
H	-2.172804	-3.446099	-0.808460
H	2.228162	2.496342	2.355220
H	2.530625	3.574471	0.987396
H	-0.264241	0.936299	2.125715
H	0.252897	4.425446	-0.361956
H	-3.077605	1.052946	1.881204
H	-3.695607	2.382873	0.931693
H	-2.497064	1.912785	-1.759161
H	-4.040851	-0.893966	1.077198
H	-3.022547	0.360732	-3.579284
H	-4.607094	-2.431193	-0.750380
H	-4.089415	-1.820237	-3.096690

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	1.815779
S1	C15	1.778994
O2	C17	1.433984
O2	C12	1.332366
O3	C12	1.201556
O4	C15	1.200953
O5	C21	1.354773
O5	C20	1.343994
C6	C9	1.509641
C6	C7	1.502009
C6	C10	1.511835
C6	C8	1.507871
C7	C11	1.467652
C7	H29	1.085443
C7	C8	1.531204
C8	H30	1.083733
C8	C12	1.482842
C9	H32	1.091073
C9	H33	1.084932
C9	H31	1.091199
C10	H34	1.091257
C10	H35	1.091318
C10	H36	1.090638
C11	H37	1.082778
C11	C13	1.336288
C13	C15	1.483627
C13	C14	1.494928
C14	H39	1.094321
C14	C16	1.528663
C14	H38	1.090655
C16	H40	1.089960
C16	H41	1.087609
C17	H42	1.089175
C17	C18	1.484399
C17	H43	1.090824
C18	C19	1.430166
C18	C20	1.352332
C19	C21	1.352312
C19	H44	1.078530
C20	H45	1.077636
C21	C22	1.486070
C22	H47	1.094432
C22	H46	1.091006
C22	C23	1.513947
C23	C24	1.393222
C23	C25	1.390131
C24	C26	1.386260
C24	H48	1.082232
C25	H49	1.082729
C25	C27	1.388091
C26	H50	1.082337
C26	C28	1.388263
C27	H51	1.082774
C27	C28	1.386039
C28	H52	1.082238

Total SCF energy

	Value	Units
Total Energy	-1590.07746939	Eh
Nuclear Repulsion	2876.35899705	Eh
Electronic Energy	-4466.43646645	Eh
One Electron Energy	-7892.47671294	Eh
Two Electron Energy	3426.04024649	Eh
Potential Energy	-3174.36047395	Eh
Kinetic Energy	1584.28300456	Eh
Virial Ratio	2.00365747
Dispersion correction	-0.032551096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.08513	-11.77294	0.31219
y	-7.38943	6.61642	-0.77301
z	-10.65623	9.60631	-1.04992
μ [Debye]			3.40766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07746939	Eh
Final Single Point Energy	-1590.11002049
Nuclear Repulsion	2876.35899705	Eh
Dispersion correction	-0.032551096	Eh

Report data

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