Kadethrin_CONF195_water

Title:	Kadethrin_CONF195_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460918
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_CONF195_water
S	-0.433204	-2.546201	2.695402
O	1.708485	1.932846	-1.240185
O	2.598805	1.164019	0.662141
O	2.138139	-2.728258	3.205862
O	-1.586809	1.989559	1.776931
C	4.301526	-0.651887	-1.234728
C	3.096098	-1.431136	-0.842445
C	2.932104	-0.016948	-1.397841
C	5.275030	-0.161094	-0.192881
C	4.973259	-1.034839	-2.532127
C	2.773675	-1.758331	0.559853
C	2.423391	1.059173	-0.530682
C	1.538871	-2.057357	0.971683
C	0.286611	-2.030239	0.155695
C	1.301579	-2.465889	2.371190
C	-0.883459	-1.781610	1.106034
C	1.062118	3.005734	-0.535209
C	-0.157267	2.533956	0.170434
C	-1.365953	2.044047	-0.427488
C	-0.350723	2.468131	1.506941
C	-2.198817	1.727369	0.591713
C	-3.578597	1.175565	0.664058
C	-4.121702	0.840070	-0.697500
C	-3.711690	-0.317479	-1.356004
C	-5.034935	1.680511	-1.325061
C	-4.211266	-0.632105	-2.611358
C	-5.539381	1.367563	-2.581408
C	-5.130392	0.209319	-3.226793
H	2.757036	-2.183240	-1.550060
H	2.567784	0.030751	-2.416743
H	5.774203	0.745100	-0.539525
H	4.828580	0.057228	0.773293
H	6.044572	-0.918317	-0.033539
H	4.255864	-1.392083	-3.271575
H	5.502437	-0.183042	-2.962435
H	5.702035	-1.829480	-2.363274
H	3.587802	-1.797388	1.276569
H	0.152372	-2.989382	-0.351958
H	0.312690	-1.256170	-0.612619
H	-1.811172	-2.223373	0.749774
H	-1.042352	-0.717233	1.269897
H	1.755108	3.492513	0.152167
H	0.806590	3.722537	-1.314133
H	-1.575334	1.948537	-1.481890
H	0.269640	2.724273	2.352340
H	-3.575938	0.280400	1.294672
H	-4.237403	1.896383	1.157561
H	-2.998687	-0.980519	-0.879146
H	-5.361266	2.584029	-0.823780
H	-3.887192	-1.537662	-3.107784
H	-6.255922	2.027755	-3.052897
H	-5.525959	-0.038349	-4.203316

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	1.820280
S1	C15	1.766645
O2	C17	1.437314
O2	C12	1.333338
O3	C12	1.210202
O4	C15	1.210515
O5	C20	1.352714
O5	C21	1.359426
C6	C8	1.518246
C6	C9	1.507990
C6	C10	1.510338
C6	C7	1.488009
C7	H29	1.086896
C7	C11	1.475619
C7	C8	1.528164
C8	H30	1.083128
C8	C12	1.472681
C9	H32	1.086496
C9	H31	1.091111
C9	H33	1.091316
C10	H34	1.090441
C10	H36	1.091366
C10	H35	1.091216
C11	H37	1.085362
C11	C13	1.335575
C13	C14	1.494900
C13	C15	1.477100
C14	H39	1.090949
C14	C16	1.527751
C14	H38	1.093475
C16	H41	1.088575
C16	H40	1.087533
C17	H42	1.090722
C17	H43	1.088955
C17	C18	1.485734
C18	C20	1.352039
C18	C19	1.434728
C19	H44	1.079225
C19	C21	1.353779
C20	H45	1.079425
C21	C22	1.487788
C22	H47	1.094143
C22	C23	1.503782
C22	H46	1.094989
C23	C24	1.393434
C23	C25	1.390744
C24	H48	1.084154
C24	C26	1.387256
C25	C27	1.389536
C25	H49	1.083568
C26	H50	1.082357
C26	C28	1.389801
C27	H51	1.082398
C27	C28	1.387560
C28	H52	1.082317

Solvation input


CPCM Dielectric	-0.04680137Eh
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	-1590.09655219	Eh
Nuclear Repulsion	2774.44242034	Eh
Electronic Energy	-4364.53897253	Eh
One Electron Energy	-7688.79840943	Eh
Two Electron Energy	3324.25943690	Eh
Potential Energy	-3174.29187291	Eh
Kinetic Energy	1584.19532073	Eh
Virial Ratio	2.00372507
Dispersion correction	-0.029316466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.85733	-8.87582	-1.01848
y	1.31740	-0.47814	0.83926
z	-18.71497	15.07514	-3.63983
μ [Debye]			9.84108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09655219	Eh
Final Single Point Energy	-1590.12586865
CPCM Dielectric	-0.04680137	Eh
Nuclear Repulsion	2774.44242034	Eh
Dispersion correction	-0.029316466	Eh

Report data

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