Kadethrin_CONF12_water

Title:	Kadethrin_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460884
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_CONF12_water
S	-1.249805	-2.277793	1.937983
O	2.455779	1.269312	0.457227
O	2.127294	2.387575	-1.447728
O	1.169723	-2.079867	2.931308
O	-1.698052	1.345100	1.676216
C	4.150867	-0.661258	-1.243144
C	2.796476	-1.238691	-1.023679
C	2.928847	0.178031	-1.578657
C	5.041190	-0.316140	-0.076108
C	4.923794	-1.152870	-2.444247
C	2.255537	-1.524209	0.319373
C	2.474779	1.383914	-0.860884
C	0.951492	-1.670119	0.567325
C	-0.170669	-1.441852	-0.391890
C	0.492264	-2.003389	1.929938
C	-1.419136	-2.153682	0.130963
C	1.804962	2.292022	1.237742
C	0.328787	2.115859	1.195218
C	-0.604881	2.619257	0.230856
C	-0.398634	1.350045	2.042834
C	-1.817366	2.121790	0.568519
C	-3.157543	2.221415	-0.062427
C	-3.527122	0.965448	-0.818809
C	-4.552177	0.135341	-0.379126
C	-2.830635	0.617554	-1.974746
C	-4.882509	-1.017201	-1.084024
C	-3.155592	-0.532022	-2.678895
C	-4.185529	-1.353935	-2.235349
H	2.442191	-1.932208	-1.782673
H	2.725994	0.264925	-2.639570
H	5.723456	0.490458	-0.348465
H	4.510711	-0.010711	0.821487
H	5.648814	-1.184435	0.184768
H	5.628215	-0.394981	-2.790971
H	5.494975	-2.047242	-2.189066
H	4.265488	-1.403864	-3.276497
H	2.959860	-1.663416	1.133278
H	0.064081	-1.792368	-1.397464
H	-0.361716	-0.366943	-0.468639
H	-1.511107	-3.158876	-0.276389
H	-2.329812	-1.604707	-0.093420
H	2.182473	2.142565	2.247035
H	2.110690	3.283602	0.905079
H	-0.400474	3.271805	-0.602552
H	-0.134682	0.792112	2.927898
H	-3.917856	2.439131	0.691102
H	-3.137897	3.071245	-0.746990
H	-5.101804	0.392938	0.518529
H	-2.026870	1.253684	-2.327829
H	-5.684109	-1.652191	-0.729267
H	-2.606497	-0.786185	-3.576503
H	-4.441091	-2.250861	-2.784411

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	1.819175
S1	C15	1.763566
O2	C17	1.441771
O2	C12	1.323220
O3	C12	1.213453
O4	C15	1.211421
O5	C20	1.350156
O5	C21	1.358115
C6	C7	1.488613
C6	C10	1.510545
C6	C8	1.519970
C6	C9	1.507897
C7	H29	1.087454
C7	C11	1.475779
C7	C8	1.527293
C8	C12	1.474968
C8	H30	1.083622
C9	H31	1.090993
C9	H32	1.086449
C9	H33	1.091421
C10	H34	1.091248
C10	H36	1.090415
C10	H35	1.091451
C11	H37	1.085307
C11	C13	1.335404
C13	C15	1.476033
C13	C14	1.493802
C14	H38	1.090481
C14	H39	1.094449
C14	C16	1.529296
C16	H41	1.086762
C16	H40	1.088489
C17	H43	1.089663
C17	C18	1.487257
C17	H42	1.087899
C18	C19	1.433576
C18	C20	1.354277
C19	C21	1.353370
C19	H44	1.078040
C20	H45	1.079026
C21	C22	1.484619
C22	H47	1.091432
C22	C23	1.512004
C22	H46	1.092375
C23	C25	1.393670
C23	C24	1.390373
C24	H48	1.083619
C24	C26	1.390810
C25	H49	1.084144
C25	C27	1.386704
C26	C28	1.387343
C26	H50	1.082417
C27	C28	1.390340
C27	H51	1.082499
C28	H52	1.082246

Solvation input


CPCM Dielectric	-0.04096811Eh
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	-1590.09424195	Eh
Nuclear Repulsion	2906.74894276	Eh
Electronic Energy	-4496.84318471	Eh
One Electron Energy	-7953.61186939	Eh
Two Electron Energy	3456.76868468	Eh
Potential Energy	-3174.31292659	Eh
Kinetic Energy	1584.21868463	Eh
Virial Ratio	2.00370880
Dispersion correction	-0.034471311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.09034	-11.18174	-0.09140
y	-1.54294	1.25837	-0.28457
z	-15.55620	13.51110	-2.04510
μ [Debye]			5.25345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09424195	Eh
Final Single Point Energy	-1590.12871326
CPCM Dielectric	-0.04096811	Eh
Nuclear Repulsion	2906.74894276	Eh
Dispersion correction	-0.034471311	Eh

Report data

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