Kadethrin_CONF113_gas

Title:	Kadethrin_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411542
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_CONF113_gas
S	-0.715505	-3.012048	-0.954724
O	2.347574	1.799879	-1.098049
O	2.247614	1.581483	1.124339
O	0.065506	-2.653065	1.540534
O	-2.010198	0.842954	-1.744634
C	4.772780	-0.143887	0.986378
C	3.849430	-0.985082	0.163922
C	3.998525	0.513631	-0.122820
C	4.492165	0.122358	2.446151
C	6.249384	-0.314398	0.705515
C	2.556205	-1.497965	0.657615
C	2.791497	1.352941	0.077750
C	1.615533	-1.965601	-0.164305
C	1.689683	-2.029543	-1.656398
C	0.352744	-2.519505	0.384787
C	0.261931	-2.120271	-2.197118
C	1.140568	2.573878	-1.094755
C	-0.088874	1.735945	-1.080497
C	-0.634432	0.950135	-0.013127
C	-0.973541	1.622413	-2.099980
C	-1.800051	0.437009	-0.471707
C	-2.860745	-0.382213	0.171540
C	-4.036720	0.462254	0.601790
C	-5.077627	0.735898	-0.278365
C	-4.081549	1.007565	1.879861
C	-6.140814	1.537415	0.110093
C	-5.143338	1.807778	2.272728
C	-6.176917	2.076209	1.387520
H	4.315454	-1.614369	-0.589443
H	4.551188	0.749036	-1.025664
H	4.940011	-0.671139	3.046933
H	4.948023	1.064775	2.751140
H	3.438307	0.184091	2.695043
H	6.801610	0.586401	0.977287
H	6.656838	-1.143378	1.286194
H	6.448686	-0.519354	-0.347376
H	2.359150	-1.502450	1.723688
H	2.255651	-2.914204	-1.963499
H	2.193615	-1.156280	-2.073580
H	0.213929	-2.655898	-3.143024
H	-0.166209	-1.129682	-2.338563
H	1.144867	3.267805	-0.252761
H	1.183393	3.158813	-2.013184
H	-0.217386	0.803042	0.968472
H	-0.995520	2.038661	-3.094735
H	-3.186778	-1.171236	-0.509989
H	-2.420685	-0.887920	1.032487
H	-5.057284	0.317216	-1.277273
H	-3.276684	0.802474	2.575815
H	-6.944366	1.740015	-0.586054
H	-5.164461	2.220526	3.272898
H	-7.007195	2.699411	1.692760

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	1.782707
S1	C16	1.814990
O2	C12	1.333913
O2	C17	1.433858
O3	C12	1.201411
O4	C15	1.198372
O5	C20	1.344799
O5	C21	1.352515
C6	C9	1.510155
C6	C8	1.504035
C6	C7	1.495533
C6	C10	1.512719
C7	C11	1.476216
C7	H29	1.086618
C7	C8	1.533164
C8	C12	1.483774
C8	H30	1.084426
C9	H32	1.090401
C9	H33	1.084608
C9	H31	1.091395
C10	H35	1.091061
C10	H36	1.091012
C10	H34	1.090987
C11	H37	1.084141
C11	C13	1.333829
C13	C15	1.484233
C13	C14	1.495302
C14	H38	1.094192
C14	H39	1.091135
C14	C16	1.529407
C16	H41	1.088383
C16	H40	1.088089
C17	H43	1.089722
C17	H42	1.091104
C17	C18	1.487905
C18	C20	1.354574
C18	C19	1.433321
C19	H44	1.076615
C19	C21	1.353611
C20	H45	1.078556
C21	C22	1.486594
C22	H47	1.091156
C22	C23	1.510350
C22	H46	1.092399
C23	C24	1.390339
C23	C25	1.390266
C24	H48	1.083294
C24	C26	1.386974
C25	C27	1.386391
C25	H49	1.083615
C26	C28	1.386875
C26	H50	1.082295
C27	H51	1.082196
C27	C28	1.387059
C28	H52	1.082088

Total SCF energy

	Value	Units
Total Energy	-1590.07756075	Eh
Nuclear Repulsion	2817.09550783	Eh
Electronic Energy	-4407.17306858	Eh
One Electron Energy	-7774.11681519	Eh
Two Electron Energy	3366.94374661	Eh
Potential Energy	-3174.35799666	Eh
Kinetic Energy	1584.28043591	Eh
Virial Ratio	2.00365915
Dispersion correction	-0.031175232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.15577	-14.81375	1.34202
y	4.53092	-3.98027	0.55065
z	2.57911	-4.06492	-1.48582
μ [Debye]			5.27806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07756075	Eh
Final Single Point Energy	-1590.10873598
Nuclear Repulsion	2817.09550783	Eh
Dispersion correction	-0.031175232	Eh

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