Kadethrin_CONF31_gas

Title:	Kadethrin_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411513
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_CONF31_gas
S	-1.619774	-2.839675	1.514761
O	2.665637	1.691970	0.558620
O	2.429261	2.577439	-1.477311
O	0.289068	-1.568080	2.797740
O	-1.518099	3.064102	0.281978
C	4.058824	-0.684385	-0.757386
C	2.593089	-1.024367	-0.822368
C	3.106219	0.328847	-1.333828
C	4.760135	-0.485847	0.565084
C	4.941795	-1.374787	-1.772790
C	1.759020	-1.165107	0.373353
C	2.704784	1.644057	-0.773003
C	0.649671	-1.908112	0.443023
C	0.011063	-2.730026	-0.632978
C	-0.074467	-1.995058	1.734722
C	-1.473077	-2.895289	-0.293753
C	2.027391	2.832144	1.151349
C	0.555027	2.730866	0.989192
C	-0.283156	1.691213	1.499927
C	-0.256125	3.525787	0.254771
C	-1.527035	1.934278	1.029617
C	-2.796456	1.176451	1.141038
C	-3.217799	0.414111	-0.099778
C	-4.312314	-0.444428	-0.009684
C	-2.569340	0.529641	-1.324254
C	-4.756480	-1.157378	-1.110894
C	-3.015768	-0.181539	-2.432310
C	-4.110051	-1.024905	-2.332826
H	2.316273	-1.688864	-1.633907
H	3.122561	0.394118	-2.415592
H	4.146440	-0.037559	1.338643
H	5.112507	-1.449028	0.937189
H	5.633334	0.154331	0.430232
H	5.839931	-0.786527	-1.968655
H	5.256492	-2.352888	-1.405323
H	4.432536	-1.526155	-2.725320
H	2.064996	-0.654877	1.277299
H	0.490035	-3.712697	-0.675254
H	0.110745	-2.276869	-1.619954
H	-1.871452	-3.841063	-0.654739
H	-2.067156	-2.088784	-0.715435
H	2.316507	2.788125	2.200876
H	2.415840	3.759174	0.727481
H	0.009731	0.866878	2.129768
H	-0.070917	4.411150	-0.331297
H	-2.683142	0.467312	1.964387
H	-3.610259	1.849566	1.430577
H	-4.821213	-0.559111	0.940307
H	-1.708928	1.175559	-1.432287
H	-5.608235	-1.818238	-1.015162
H	-2.501467	-0.070598	-3.378225
H	-4.456956	-1.576040	-3.197021

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	1.815306
S1	C15	1.774749
O2	C12	1.333060
O2	C17	1.434811
O3	C12	1.201318
O4	C15	1.201863
O5	C21	1.354823
O5	C20	1.344050
C6	C10	1.512395
C6	C7	1.506051
C6	C9	1.510027
C6	C8	1.505450
C7	H29	1.084794
C7	C11	1.464660
C7	C8	1.534953
C8	H30	1.083855
C8	C12	1.485076
C9	H31	1.084425
C9	H33	1.091096
C9	H32	1.091030
C10	H34	1.091358
C10	H35	1.091214
C10	H36	1.090674
C11	H37	1.082162
C11	C13	1.336999
C13	C15	1.483382
C13	C14	1.497044
C14	H39	1.090600
C14	C16	1.531358
C14	H38	1.094004
C16	H40	1.087889
C16	H41	1.086828
C17	H42	1.089510
C17	C18	1.484725
C17	H43	1.090844
C18	C20	1.352494
C18	C19	1.429783
C19	C21	1.351853
C19	H44	1.077966
C20	H45	1.077797
C21	C22	1.482615
C22	H46	1.092530
C22	H47	1.095076
C22	C23	1.516020
C23	C25	1.390391
C23	C24	1.393976
C24	H48	1.083796
C24	C26	1.385007
C25	H49	1.081291
C25	C27	1.390274
C26	C28	1.388718
C26	H50	1.082306
C27	H51	1.082390
C27	C28	1.385142
C28	H52	1.082093

Total SCF energy

	Value	Units
Total Energy	-1590.07822538	Eh
Nuclear Repulsion	2880.77373015	Eh
Electronic Energy	-4470.85195553	Eh
One Electron Energy	-7901.22505714	Eh
Two Electron Energy	3430.37310161	Eh
Potential Energy	-3174.34420730	Eh
Kinetic Energy	1584.26598192	Eh
Virial Ratio	2.00366873
Dispersion correction	-0.032770553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.59259	-12.20184	0.39075
y	-7.27230	6.54395	-0.72835
z	-10.28137	9.27644	-1.00493
μ [Debye]			3.30733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07822538	Eh
Final Single Point Energy	-1590.11099594
Nuclear Repulsion	2880.77373015	Eh
Dispersion correction	-0.032770553	Eh

Report data

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