Kadethrin_CONF91_water

Title:	Kadethrin_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460955
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_CONF91_water
S	-0.778028	-2.771648	1.338571
O	2.408365	1.546500	-0.022101
O	2.265756	1.631394	-2.249936
O	0.722681	-1.199672	2.809115
O	-1.785940	0.757587	1.147594
C	4.911604	-0.117124	-0.292527
C	3.763436	-1.066368	-0.305084
C	3.786818	0.114128	-1.283697
C	5.164726	0.802646	0.877194
C	6.194207	-0.604689	-0.926801
C	2.756164	-1.136898	0.770240
C	2.758492	1.170616	-1.241340
C	1.571814	-1.737400	0.620286
C	1.023059	-2.347171	-0.628688
C	0.614845	-1.766104	1.743989
C	-0.081368	-3.333768	-0.245980
C	1.297822	2.445014	0.150601
C	0.025512	1.686628	0.262587
C	-0.678144	0.965019	-0.758924
C	-0.694683	1.514576	1.394688
C	-1.763477	0.417682	-0.165905
C	-2.898268	-0.388235	-0.682935
C	-4.170156	0.423030	-0.743999
C	-4.487947	1.145916	-1.890582
C	-5.019247	0.500873	0.356075
C	-5.632420	1.929895	-1.939347
C	-6.163036	1.287496	0.311676
C	-6.472222	2.005849	-0.835845
H	3.927751	-2.013408	-0.812729
H	4.019011	-0.159211	-2.306102
H	5.854787	0.316041	1.569644
H	5.639448	1.725250	0.538088
H	4.277739	1.075188	1.442319
H	6.789916	0.234024	-1.291246
H	6.796154	-1.148627	-0.197026
H	6.006315	-1.272237	-1.768351
H	2.998551	-0.700808	1.733951
H	1.788322	-2.855489	-1.215842
H	0.607110	-1.555544	-1.258144
H	0.308773	-4.341084	-0.111976
H	-0.876093	-3.366663	-0.987670
H	1.504653	2.976714	1.077404
H	1.269808	3.176300	-0.656659
H	-0.414272	0.870032	-1.800304
H	-0.560170	1.864839	2.406561
H	-2.629955	-0.743759	-1.678213
H	-3.043672	-1.270937	-0.055038
H	-3.834493	1.092375	-2.753556
H	-4.788637	-0.060956	1.253587
H	-5.868349	2.482058	-2.839994
H	-6.813732	1.339303	1.175061
H	-7.363906	2.618246	-0.871598

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	1.765100
S1	C16	1.819922
O2	C17	1.438909
O2	C12	1.323035
O3	C12	1.213413
O4	C15	1.211184
O5	C21	1.356952
O5	C20	1.350900
C6	C8	1.516918
C6	C9	1.509402
C6	C7	1.489803
C6	C10	1.511653
C7	C11	1.475091
C7	H29	1.087009
C7	C8	1.533558
C8	C12	1.474929
C8	H30	1.083485
C9	H32	1.091582
C9	H31	1.091996
C9	H33	1.086458
C10	H36	1.090472
C10	H35	1.091229
C10	H34	1.091389
C11	H37	1.085203
C11	C13	1.336328
C13	C15	1.476253
C13	C14	1.494285
C14	H38	1.090305
C14	H39	1.093573
C14	C16	1.529574
C16	H41	1.087554
C16	H40	1.088509
C17	H42	1.088323
C17	H43	1.089602
C17	C18	1.485417
C18	C19	1.435039
C18	C20	1.352751
C19	H44	1.078482
C19	C21	1.352478
C20	H45	1.079196
C21	C22	1.484780
C22	C23	1.509827
C22	H46	1.090398
C22	H47	1.092959
C23	C25	1.391825
C23	C24	1.392195
C24	C26	1.388099
C24	H48	1.083786
C25	H49	1.083679
C25	C27	1.388885
C26	H50	1.082456
C26	C28	1.388796
C27	H51	1.082369
C27	C28	1.388680
C28	H52	1.082316

Solvation input


CPCM Dielectric	-0.04609204Eh
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	-1590.09332242	Eh
Nuclear Repulsion	2824.76308755	Eh
Electronic Energy	-4414.85640997	Eh
One Electron Energy	-7790.38845388	Eh
Two Electron Energy	3375.53204391	Eh
Potential Energy	-3174.31141306	Eh
Kinetic Energy	1584.21809064	Eh
Virial Ratio	2.00370860
Dispersion correction	-0.031467499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.80973	-13.47674	1.33299
y	0.26112	-1.42758	-1.16647
z	-8.54849	7.06962	-1.47887
μ [Debye]			5.86520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09332242	Eh
Final Single Point Energy	-1590.12478992
CPCM Dielectric	-0.04609204	Eh
Nuclear Repulsion	2824.76308755	Eh
Dispersion correction	-0.031467499	Eh

Report data

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