Kadethrin_CONF27_water

Title:	Kadethrin_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418254
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_CONF27_water
S	-1.781691	-3.322905	0.616383
O	2.727248	1.834288	0.426911
O	2.319407	2.494477	-1.664020
O	-0.653428	-1.373643	1.948055
O	-1.453090	3.251543	0.284961
C	3.908912	-0.739459	-0.590284
C	2.483769	-0.991805	-1.028127
C	3.188647	0.332618	-1.353284
C	4.257255	-0.640198	0.875924
C	4.975410	-1.459999	-1.383660
C	1.385429	-1.081586	-0.065968
C	2.698617	1.649182	-0.883734
C	0.428075	-2.018990	-0.108816
C	0.291117	-3.139266	-1.093630
C	-0.600214	-2.059859	0.949926
C	-1.145331	-3.662120	-1.049832
C	2.140107	3.041160	0.955129
C	0.659220	2.959043	0.899271
C	-0.163817	2.018568	1.597513
C	-0.180384	3.675136	0.117316
C	-1.433476	2.228944	1.182662
C	-2.702001	1.503383	1.423085
C	-3.138758	0.637554	0.257971
C	-2.269376	0.277081	-0.767704
C	-4.444955	0.151259	0.223251
C	-2.696449	-0.543790	-1.803696
C	-4.870446	-0.677291	-0.805089
C	-3.995947	-1.027456	-1.826385
H	2.381093	-1.633449	-1.896029
H	3.459113	0.397900	-2.401262
H	3.457748	-0.270641	1.510682
H	4.527177	-1.632897	1.239949
H	5.124910	0.005640	1.018457
H	5.928435	-0.932825	-1.308346
H	5.123003	-2.471483	-1.001782
H	4.718475	-1.534735	-2.441047
H	1.350784	-0.362800	0.744453
H	0.980184	-3.944120	-0.826049
H	0.537199	-2.831932	-2.110193
H	-1.196543	-4.731823	-1.237415
H	-1.784106	-3.154917	-1.770278
H	2.497684	3.081806	1.982471
H	2.519824	3.917708	0.429563
H	0.161434	1.270938	2.303194
H	-0.023100	4.488446	-0.573781
H	-2.565626	0.875730	2.306940
H	-3.505230	2.201996	1.673450
H	-1.244869	0.629595	-0.769782
H	-5.136411	0.424258	1.012215
H	-2.004083	-0.808849	-2.592943
H	-5.888009	-1.047159	-0.810237
H	-4.325150	-1.671080	-2.632042

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	1.815570
S1	C15	1.761370
O2	C12	1.323962
O2	C17	1.442321
O3	C12	1.211268
O4	C15	1.212430
O5	C21	1.360868
O5	C20	1.351783
C6	C9	1.510285
C6	C7	1.512090
C6	C10	1.511966
C6	C8	1.500100
C7	H29	1.084206
C7	C11	1.462929
C7	C8	1.535147
C8	H30	1.084284
C8	C12	1.481198
C9	H33	1.090985
C9	H31	1.085680
C9	H32	1.091249
C10	H35	1.091199
C10	H36	1.090719
C10	H34	1.091715
C11	C13	1.340555
C11	H37	1.083806
C13	C14	1.497877
C13	C15	1.476477
C14	H39	1.090143
C14	H38	1.092796
C14	C16	1.529273
C16	H41	1.088270
C16	H40	1.087233
C17	H42	1.088552
C17	C18	1.484213
C17	H43	1.090294
C18	C20	1.352471
C18	C19	1.431581
C19	C21	1.352181
C19	H44	1.078297
C20	H45	1.078808
C21	C22	1.481012
C22	H46	1.092587
C22	H47	1.093581
C22	C23	1.515885
C23	C24	1.392040
C23	C25	1.394216
C24	H48	1.083460
C24	C26	1.389064
C25	C27	1.387451
C25	H49	1.084022
C26	H50	1.082838
C26	C28	1.386774
C27	H51	1.082711
C27	C28	1.389392
C28	H52	1.082455

Solvation input


CPCM Dielectric	-0.04515809Eh
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	-1590.09453247	Eh
Nuclear Repulsion	2888.48147979	Eh
Electronic Energy	-4478.57601227	Eh
One Electron Energy	-7918.32661582	Eh
Two Electron Energy	3439.75060355	Eh
Potential Energy	-3174.28915085	Eh
Kinetic Energy	1584.19461838	Eh
Virial Ratio	2.00372424
Dispersion correction	-0.033625041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.80035	-13.20638	1.59396
y	-8.27079	6.56632	-1.70447
z	-6.28974	5.20730	-1.08244
μ [Debye]			6.53870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09453247	Eh
Final Single Point Energy	-1590.12815751
CPCM Dielectric	-0.04515809	Eh
Nuclear Repulsion	2888.48147979	Eh
Dispersion correction	-0.033625041	Eh

Report data

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