Kadethrin_CONF53_water

Title:	Kadethrin_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460937
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_CONF53_water
S	-1.329278	-2.592316	0.391218
O	2.522770	2.314355	-0.020759
O	2.091806	0.539057	1.270618
O	0.769874	-4.054847	1.001329
O	-1.525411	2.406368	-1.125859
C	4.647382	-0.605969	-0.233325
C	3.435952	-1.163492	-0.892623
C	3.528471	0.336749	-0.645918
C	4.904461	-0.894677	1.223935
C	5.908777	-0.491461	-1.053542
C	2.503771	-2.057420	-0.171788
C	2.647915	1.025010	0.313520
C	1.182925	-2.103738	-0.353345
C	0.328503	-1.231237	-1.213743
C	0.370637	-3.071250	0.419203
C	-0.981933	-1.018825	-0.459441
C	1.576310	3.103838	0.700291
C	0.191592	2.850222	0.209473
C	-1.022791	2.949618	0.959771
C	-0.177679	2.518408	-1.049876
C	-2.033187	2.674912	0.100475
C	-3.505814	2.570876	0.266179
C	-3.975478	1.145411	0.106021
C	-4.375303	0.662939	-1.136255
C	-3.954072	0.273709	1.191504
C	-4.745238	-0.667315	-1.291901
C	-4.326411	-1.054245	1.040042
C	-4.720651	-1.529804	-0.204689
H	3.530906	-1.407655	-1.947776
H	3.742641	0.927356	-1.528429
H	5.471557	-0.081835	1.680028
H	4.002033	-1.040146	1.812943
H	5.502246	-1.803088	1.315065
H	6.480813	-1.419613	-1.004856
H	5.692836	-0.286419	-2.102508
H	6.545446	0.311847	-0.679140
H	2.946667	-2.755669	0.532590
H	0.124475	-1.734476	-2.162905
H	0.795469	-0.275268	-1.450223
H	-1.814260	-0.785080	-1.118923
H	-0.889694	-0.232345	0.289222
H	1.649461	2.933995	1.775368
H	1.874364	4.135191	0.513163
H	-1.122768	3.189744	2.006745
H	0.375064	2.340894	-1.958894
H	-3.757349	2.945223	1.258975
H	-4.011353	3.215949	-0.457317
H	-4.398403	1.330868	-1.989260
H	-3.640997	0.638704	2.162988
H	-5.051128	-1.030064	-2.264882
H	-4.307958	-1.719035	1.893780
H	-5.007417	-2.566336	-0.324685

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	1.766316
S1	C16	1.822126
O2	C12	1.337839
O2	C17	1.427930
O3	C12	1.208902
O4	C15	1.210671
O5	C21	1.354196
O5	C20	1.354514
C6	C10	1.508968
C6	C7	1.487639
C6	C9	1.507663
C6	C8	1.520168
C7	C11	1.479078
C7	H29	1.087189
C7	C8	1.523203
C8	C12	1.472957
C8	H30	1.083287
C9	H32	1.087413
C9	H33	1.091266
C9	H31	1.091023
C10	H35	1.090414
C10	H34	1.091358
C10	H36	1.091251
C11	H37	1.086212
C11	C13	1.334070
C13	C15	1.480784
C13	C14	1.493847
C14	C16	1.526870
C14	H38	1.093520
C14	H39	1.089888
C16	H40	1.087346
C16	H41	1.089750
C17	H43	1.089744
C17	H42	1.090866
C17	C18	1.490861
C18	C19	1.430927
C18	C20	1.353670
C19	H44	1.078800
C19	C21	1.354531
C20	H45	1.078587
C21	C22	1.485568
C22	C23	1.509366
C22	H46	1.090435
C22	H47	1.093222
C23	C24	1.391362
C23	C25	1.392335
C24	H48	1.083642
C24	C26	1.389480
C25	H49	1.083983
C25	C27	1.387458
C26	H50	1.082519
C26	C28	1.387992
C27	C28	1.389582
C27	H51	1.082199
C28	H52	1.082142

Solvation input


CPCM Dielectric	-0.04419248Eh
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	-1590.09541807	Eh
Nuclear Repulsion	2847.61800323	Eh
Electronic Energy	-4437.71342130	Eh
One Electron Energy	-7835.99047339	Eh
Two Electron Energy	3398.27705209	Eh
Potential Energy	-3174.30427406	Eh
Kinetic Energy	1584.20885598	Eh
Virial Ratio	2.00371577
Dispersion correction	-0.032556223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.75567	-12.99649	0.75918
y	5.09578	-2.14230	2.95348
z	-3.54774	1.70684	-1.84090
μ [Debye]			9.05407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09541807	Eh
Final Single Point Energy	-1590.12797429
CPCM Dielectric	-0.04419248	Eh
Nuclear Repulsion	2847.61800323	Eh
Dispersion correction	-0.032556223	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License