Kadethrin_CONF112_water

Title:	Kadethrin_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418300
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_CONF112_water
S	-0.051228	0.375935	-3.832654
O	1.868088	0.927054	0.872832
O	3.860835	1.858917	1.234252
O	-0.955803	-1.028742	-1.805247
O	-1.865098	2.083970	-0.988354
C	3.352747	-1.750496	1.216194
C	3.085783	-1.488287	-0.224042
C	3.776420	-0.418125	0.612680
C	2.213799	-1.834941	2.201604
C	4.493805	-2.679847	1.555665
C	1.717205	-1.343646	-0.766052
C	3.185365	0.892952	0.944308
C	1.413623	-0.596391	-1.829004
C	2.328093	0.309181	-2.587389
C	0.023167	-0.539206	-2.322871
C	1.759849	0.475069	-3.994695
C	1.189099	2.186955	1.010251
C	-0.162058	2.001027	0.428831
C	-1.242715	1.219892	0.954734
C	-0.596966	2.489899	-0.753978
C	-2.249768	1.302641	0.054204
C	-3.616276	0.719638	-0.020497
C	-3.898287	-0.195354	1.138739
C	-4.719040	0.213106	2.184242
C	-3.330107	-1.466895	1.187916
C	-4.972560	-0.630788	3.258598
C	-3.578711	-2.310895	2.260263
C	-4.402156	-1.894958	3.299643
H	3.770202	-1.955837	-0.928650
H	4.842759	-0.327749	0.442310
H	1.875850	-2.870075	2.276137
H	2.546257	-1.527354	3.194197
H	1.347336	-1.232806	1.940360
H	4.149981	-3.715649	1.570294
H	5.304746	-2.608122	0.830240
H	4.903059	-2.451174	2.540991
H	0.927561	-1.916683	-0.289133
H	3.349723	-0.067545	-2.633239
H	2.360465	1.283484	-2.089250
H	2.092129	-0.321725	-4.658283
H	2.025611	1.430737	-4.440044
H	1.143369	2.457493	2.066743
H	1.730060	2.970194	0.477573
H	-1.250913	0.669104	1.881989
H	-0.138088	3.122601	-1.497583
H	-4.358895	1.521978	-0.050666
H	-3.719551	0.171148	-0.962205
H	-5.168112	1.198830	2.157077
H	-2.686497	-1.797655	0.381129
H	-5.617535	-0.299138	4.062034
H	-3.130863	-3.296038	2.283747
H	-4.598914	-2.554652	4.134684

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	1.767049
S1	C16	1.821012
O2	C17	1.437797
O2	C12	1.319655
O3	C12	1.213843
O4	C15	1.210769
O5	C21	1.358445
O5	C20	1.351987
C6	C7	1.488053
C6	C10	1.510281
C6	C9	1.508432
C6	C8	1.522807
C7	H29	1.087890
C7	C11	1.479088
C7	C8	1.523919
C8	H30	1.083639
C8	C12	1.475888
C9	H32	1.091045
C9	H33	1.087002
C9	H31	1.091452
C10	H34	1.091474
C10	H35	1.090418
C10	H36	1.091168
C11	C13	1.334323
C11	H37	1.085984
C13	C14	1.493809
C13	C15	1.476666
C14	H39	1.094740
C14	H38	1.089841
C14	C16	1.526738
C16	H41	1.087321
C16	H40	1.088871
C17	H43	1.090802
C17	H42	1.091539
C17	C18	1.482648
C18	C19	1.433376
C18	C20	1.351731
C19	C21	1.353498
C19	H44	1.078534
C20	H45	1.078809
C21	C22	1.487554
C22	H46	1.093683
C22	C23	1.503519
C22	H47	1.094678
C23	C24	1.390522
C23	C25	1.393579
C24	H48	1.083538
C24	C26	1.389486
C25	C27	1.387108
C25	H49	1.083763
C26	C28	1.387505
C26	H50	1.082356
C27	C28	1.389740
C27	H51	1.082417
C28	H52	1.082221

Solvation input


CPCM Dielectric	-0.04538170Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1590.09370573	Eh
Nuclear Repulsion	2840.96116528	Eh
Electronic Energy	-4431.05487101	Eh
One Electron Energy	-7823.03938323	Eh
Two Electron Energy	3391.98451222	Eh
Potential Energy	-3174.31084212	Eh
Kinetic Energy	1584.21713638	Eh
Virial Ratio	2.00370945
Dispersion correction	-0.031442299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.68692	-9.08621	1.60071
y	-11.16023	10.57540	-0.58483
z	12.19129	-12.50377	-0.31248
μ [Debye]			4.40394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09370573	Eh
Final Single Point Energy	-1590.12514803
CPCM Dielectric	-0.0453817	Eh
Nuclear Repulsion	2840.96116528	Eh
Dispersion correction	-0.031442299	Eh

Report data

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