Kadethrin_CONF25_gas

Title:	Kadethrin_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460849
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_CONF25_gas
S	-1.667735	-2.954740	1.702431
O	2.646058	1.719289	0.563648
O	2.302513	2.577939	-1.468568
O	0.191303	-1.508045	2.862557
O	-1.507744	3.073261	0.364849
C	3.863218	-0.732824	-0.786845
C	2.382735	-1.015592	-0.825691
C	2.940724	0.320058	-1.336447
C	4.594426	-0.574822	0.524896
C	4.698565	-1.451954	-1.822154
C	1.577912	-1.142340	0.390008
C	2.601110	1.649891	-0.766861
C	0.492747	-1.914922	0.510293
C	-0.142062	-2.792745	-0.523276
C	-0.180298	-1.996767	1.829194
C	-1.590370	-3.072997	-0.107320
C	2.051216	2.875876	1.175729
C	0.573325	2.786543	1.068743
C	-0.244527	1.739996	1.598110
C	-0.255745	3.558103	0.328290
C	-1.492151	1.951957	1.123268
C	-2.715995	1.117164	1.149677
C	-3.000734	0.421209	-0.167157
C	-2.057711	0.341146	-1.187142
C	-4.241167	-0.180108	-0.363521
C	-2.356356	-0.309183	-2.377367
C	-4.537466	-0.839991	-1.545345
C	-3.594770	-0.903269	-2.562418
H	2.065336	-1.663079	-1.636220
H	2.935071	0.389035	-2.418090
H	5.484284	0.040313	0.382959
H	4.008985	-0.119691	1.315919
H	4.923099	-1.553893	0.876643
H	4.974351	-2.446741	-1.468552
H	4.169006	-1.570857	-2.768131
H	5.619289	-0.902774	-2.026450
H	1.892662	-0.598909	1.271292
H	0.408753	-3.735547	-0.589389
H	-0.132205	-2.340640	-1.515998
H	-1.914707	-4.065448	-0.412475
H	-2.274310	-2.342865	-0.533348
H	2.385057	2.834281	2.211738
H	2.434893	3.793078	0.727037
H	0.064644	0.921356	2.227715
H	-0.088783	4.438820	-0.270016
H	-2.590633	0.363560	1.931660
H	-3.588171	1.712722	1.435198
H	-1.078808	0.786080	-1.063892
H	-4.987723	-0.129324	0.420492
H	-1.614795	-0.344401	-3.165377
H	-5.509195	-1.297830	-1.675855
H	-3.827263	-1.406672	-3.491636

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	1.815260
S1	C15	1.773767
O2	C17	1.437419
O2	C12	1.333076
O3	C12	1.201177
O4	C15	1.201988
O5	C20	1.343097
O5	C21	1.353797
C6	C10	1.512223
C6	C7	1.507746
C6	C8	1.503868
C6	C9	1.510064
C7	H29	1.084868
C7	C11	1.463465
C7	C8	1.534987
C8	C12	1.486009
C8	H30	1.083855
C9	H31	1.091047
C9	H32	1.084252
C9	H33	1.091023
C10	H36	1.091361
C10	H34	1.091189
C10	H35	1.090616
C11	H37	1.082149
C11	C13	1.337511
C13	C15	1.482966
C13	C14	1.497271
C14	H39	1.090868
C14	C16	1.532696
C14	H38	1.093912
C16	H40	1.087784
C16	H41	1.087367
C17	H42	1.089263
C17	C18	1.484449
C17	H43	1.090776
C18	C19	1.429815
C18	C20	1.353120
C19	H44	1.078036
C19	C21	1.351654
C20	H45	1.077733
C21	C22	1.481678
C22	H46	1.093221
C22	H47	1.094030
C22	C23	1.516404
C23	C25	1.392413
C23	C24	1.391428
C24	H48	1.082316
C24	C26	1.388795
C25	H49	1.083790
C25	C27	1.385621
C26	C28	1.385948
C26	H50	1.082642
C27	C28	1.388207
C27	H51	1.082084
C28	H52	1.082088

Total SCF energy

	Value	Units
Total Energy	-1590.07719321	Eh
Nuclear Repulsion	2907.18410952	Eh
Electronic Energy	-4497.26130273	Eh
One Electron Energy	-7953.96258912	Eh
Two Electron Energy	3456.70128639	Eh
Potential Energy	-3174.34992696	Eh
Kinetic Energy	1584.27273375	Eh
Virial Ratio	2.00366380
Dispersion correction	-0.034237764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.39015	-11.99649	0.39367
y	-7.80009	6.99607	-0.80402
z	-11.05500	10.00926	-1.04574
μ [Debye]			3.49900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07719321	Eh
Final Single Point Energy	-1590.11143097
Nuclear Repulsion	2907.18410952	Eh
Dispersion correction	-0.034237764	Eh

Report data

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