Kadethrin_CONF115_gas

Title:	Kadethrin_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460823
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_CONF115_gas
S	-1.139774	-2.262906	-2.010003
O	2.458909	2.223696	-0.057904
O	1.692653	0.769544	1.456721
O	-0.417898	-3.178042	0.358342
O	-1.543406	2.471890	-1.956858
C	4.332998	-0.768021	1.089527
C	3.466118	-1.221008	-0.034712
C	3.677216	0.275564	0.212923
C	3.913461	-0.980611	2.523571
C	5.824962	-0.909954	0.889120
C	2.131563	-1.825076	0.154909
C	2.509213	1.083969	0.632485
C	1.229508	-1.883809	-0.825150
C	1.375014	-1.332454	-2.207295
C	-0.079805	-2.540695	-0.597158
C	-0.026866	-1.024374	-2.735161
C	1.346891	3.094176	0.193711
C	0.086313	2.645581	-0.460550
C	-0.931125	1.779214	0.056562
C	-0.350866	3.028290	-1.684323
C	-1.896618	1.713948	-0.889900
C	-3.189931	0.979431	-0.981088
C	-3.672451	0.523353	0.369798
C	-3.374202	-0.750020	0.838802
C	-4.409843	1.381210	1.179454
C	-3.804395	-1.160355	2.092520
C	-4.846169	0.972801	2.429613
C	-4.543468	-0.301030	2.890246
H	3.983601	-1.575791	-0.922297
H	4.328546	0.773997	-0.495645
H	4.396849	-0.245835	3.168964
H	2.843806	-0.900374	2.686390
H	4.236869	-1.969654	2.852878
H	6.158709	-1.904870	1.188337
H	6.117000	-0.763639	-0.151798
H	6.368908	-0.180656	1.491311
H	1.875457	-2.249662	1.118746
H	1.856194	-2.072059	-2.854817
H	1.990270	-0.431492	-2.227066
H	-0.082091	-1.085828	-3.820052
H	-0.351232	-0.031878	-2.426534
H	1.200313	3.215387	1.267997
H	1.663019	4.053820	-0.213343
H	-0.935779	1.278425	1.009925
H	0.062084	3.684824	-2.433953
H	-3.938372	1.625924	-1.448090
H	-3.078019	0.113746	-1.642579
H	-2.802681	-1.429138	0.219147
H	-4.645501	2.378260	0.825928
H	-3.559497	-2.154933	2.441028
H	-5.425177	1.649157	3.044846
H	-4.884412	-0.621185	3.866064

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	1.816144
S1	C15	1.787969
O2	C17	1.434444
O2	C12	1.333471
O3	C12	1.202081
O4	C15	1.197288
O5	C20	1.343878
O5	C21	1.355594
C6	C8	1.512466
C6	C10	1.512040
C6	C9	1.509201
C6	C7	1.490165
C7	C11	1.477123
C7	H29	1.086953
C7	C8	1.531539
C8	C12	1.481142
C8	H30	1.083852
C9	H33	1.091440
C9	H32	1.084947
C9	H31	1.090913
C10	H34	1.091227
C10	H36	1.091048
C10	H35	1.090965
C11	C13	1.333292
C11	H37	1.083903
C13	C14	1.495155
C13	C15	1.482491
C14	H38	1.094456
C14	H39	1.091175
C14	C16	1.529321
C16	H40	1.088033
C16	H41	1.088812
C17	C18	1.489413
C17	H43	1.089287
C17	H42	1.090994
C18	C19	1.432891
C18	C20	1.354700
C19	H44	1.076899
C19	C21	1.353598
C20	H45	1.078661
C21	C22	1.490131
C22	C23	1.505233
C22	H46	1.093713
C22	H47	1.095219
C23	C25	1.391118
C23	C24	1.389387
C24	H48	1.082502
C24	C26	1.387534
C25	H49	1.083801
C25	C27	1.385668
C26	H50	1.081951
C26	C28	1.386014
C27	H51	1.082229
C27	C28	1.387968
C28	H52	1.082110

Total SCF energy

	Value	Units
Total Energy	-1590.07896123	Eh
Nuclear Repulsion	2844.26292461	Eh
Electronic Energy	-4434.34188585	Eh
One Electron Energy	-7828.59504113	Eh
Two Electron Energy	3394.25315528	Eh
Potential Energy	-3174.35174327	Eh
Kinetic Energy	1584.27278203	Eh
Virial Ratio	2.00366489
Dispersion correction	-0.030933703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.30072	-14.70169	1.59903
y	1.26397	-0.15590	1.10807
z	6.15767	-7.03498	-0.87731
μ [Debye]			5.42444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07896123	Eh
Final Single Point Energy	-1590.10989494
Nuclear Repulsion	2844.26292461	Eh
Dispersion correction	-0.030933703	Eh

Report data

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