Kadethrin_CONF104_water

Title:	Kadethrin_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460876
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_CONF104_water
S	0.125944	1.631023	-3.718192
O	2.262826	1.338364	0.674162
O	1.900256	0.291319	2.619994
O	-1.196717	-0.268558	-2.476349
O	-1.836643	2.451179	-0.522967
C	2.475612	-2.252566	0.893118
C	2.458376	-1.503328	-0.417139
C	3.011371	-0.858221	0.843002
C	1.168613	-2.546709	1.589054
C	3.490529	-3.360386	1.031542
C	1.205680	-1.026537	-1.030822
C	2.322606	0.292182	1.488256
C	1.173354	-0.159335	-2.047330
C	2.337928	0.519861	-2.693784
C	-0.114481	0.248503	-2.643627
C	1.848514	1.878802	-3.186164
C	1.465049	2.476290	1.055181
C	0.060117	2.265892	0.618045
C	-0.860270	1.264062	1.073566
C	-0.587627	2.946176	-0.354668
C	-1.989358	1.417420	0.344312
C	-3.289967	0.693449	0.335326
C	-3.192193	-0.572727	1.142212
C	-3.510184	-0.578728	2.496631
C	-2.723679	-1.746588	0.557602
C	-3.360615	-1.733632	3.253923
C	-2.577172	-2.903359	1.310185
C	-2.893073	-2.899262	2.662812
H	3.228080	-1.770678	-1.134692
H	4.092670	-0.745781	0.859241
H	1.332753	-2.710800	2.655001
H	0.423356	-1.757893	1.493627
H	0.731229	-3.459116	1.179968
H	3.741781	-3.527679	2.080374
H	3.098537	-4.296044	0.629385
H	4.415029	-3.129974	0.500595
H	0.263817	-1.402867	-0.643197
H	2.691162	-0.072332	-3.542393
H	3.178369	0.645611	-2.011897
H	2.431272	2.254843	-4.023807
H	1.861699	2.621059	-2.388199
H	1.542803	2.655189	2.127580
H	1.906463	3.326619	0.538657
H	-0.699089	0.526522	1.842511
H	-0.302639	3.777840	-0.979816
H	-4.078752	1.336960	0.736406
H	-3.571097	0.464074	-0.695964
H	-3.875401	0.327983	2.964430
H	-2.466115	-1.755424	-0.494359
H	-3.611451	-1.722474	4.306716
H	-2.213277	-3.807692	0.839634
H	-2.778264	-3.800047	3.251466

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	1.767443
S1	C16	1.819806
O2	C12	1.326959
O2	C17	1.441006
O3	C12	1.207978
O4	C15	1.211020
O5	C21	1.357996
O5	C20	1.354026
C6	C10	1.508802
C6	C9	1.509667
C6	C7	1.509446
C6	C8	1.494573
C7	C11	1.474172
C7	C8	1.519843
C7	H29	1.085727
C8	H30	1.087251
C8	C12	1.488011
C9	H33	1.091395
C9	H31	1.090922
C9	H32	1.089378
C10	H34	1.091404
C10	H35	1.091258
C10	H36	1.090731
C11	C13	1.336553
C11	H37	1.085810
C13	C14	1.495140
C13	C15	1.476625
C14	C16	1.526003
C14	H39	1.089552
C14	H38	1.093437
C16	H40	1.087502
C16	H41	1.089893
C17	H43	1.088441
C17	H42	1.089995
C17	C18	1.486334
C18	C19	1.434669
C18	C20	1.352231
C19	C21	1.352838
C19	H44	1.077600
C20	H45	1.078746
C21	C22	1.488556
C22	H47	1.093255
C22	H46	1.094145
C22	C23	1.504602
C23	C25	1.392560
C23	C24	1.391260
C24	C26	1.389124
C24	H48	1.083672
C25	C27	1.387791
C25	H49	1.083069
C26	C28	1.388057
C26	H50	1.082320
C27	C28	1.389032
C27	H51	1.082431
C28	H52	1.082178

Solvation input


CPCM Dielectric	-0.04367339Eh
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	-1590.09348152	Eh
Nuclear Repulsion	2936.29590491	Eh
Electronic Energy	-4526.38938643	Eh
One Electron Energy	-8014.08611196	Eh
Two Electron Energy	3487.69672553	Eh
Potential Energy	-3174.30090557	Eh
Kinetic Energy	1584.20742406	Eh
Virial Ratio	2.00371546
Dispersion correction	-0.035582963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.16841	-7.39634	2.77207
y	-14.98708	15.33944	0.35236
z	9.82787	-10.15901	-0.33114
μ [Debye]			7.15243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09348152	Eh
Final Single Point Energy	-1590.12906448
CPCM Dielectric	-0.04367339	Eh
Nuclear Repulsion	2936.29590491	Eh
Dispersion correction	-0.035582963	Eh

Report data

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