Kadethrin_CONF240_water

Title:	Kadethrin_CONF240_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460924
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_CONF240_water
S	4.153729	-4.331336	-2.136486
O	1.214834	2.100222	2.026223
O	1.858924	1.342579	0.022315
O	3.327943	-1.920315	-2.763300
O	-1.714527	3.584659	-0.848101
C	-0.140373	-0.904890	1.111850
C	1.238458	-1.513884	1.011479
C	1.045163	-0.174100	1.702015
C	-0.840399	-0.375152	-0.116215
C	-1.090140	-1.527909	2.104746
C	1.920212	-1.682041	-0.272185
C	1.440406	1.130513	1.136136
C	2.721600	-2.713438	-0.570012
C	3.139327	-3.855466	0.304315
C	3.335704	-2.781189	-1.911222
C	3.476355	-5.036948	-0.603393
C	1.073154	3.442210	1.520171
C	-0.216794	3.537221	0.788461
C	-1.524955	3.359020	1.346821
C	-0.398499	3.660863	-0.545901
C	-2.395595	3.390656	0.312072
C	-3.859511	3.148983	0.214558
C	-4.137009	1.700800	-0.116995
C	-4.080471	1.245757	-1.432021
C	-4.386134	0.783646	0.900115
C	-4.269071	-0.098938	-1.723288
C	-4.578256	-0.561250	0.611374
C	-4.518138	-1.007046	-0.702184
H	1.428627	-2.306579	1.726138
H	1.106979	-0.215610	2.783638
H	-1.585789	0.367264	0.175513
H	-0.186157	0.089822	-0.849383
H	-1.364881	-1.190132	-0.617140
H	-0.566362	-1.919291	2.977239
H	-1.819246	-0.793407	2.452048
H	-1.640398	-2.350668	1.644256
H	1.742616	-0.949904	-1.049423
H	2.368776	-4.147643	1.017029
H	4.025164	-3.573789	0.879837
H	2.589316	-5.618841	-0.849822
H	4.214099	-5.701541	-0.159792
H	1.083188	4.071869	2.407976
H	1.920193	3.723813	0.894215
H	-1.777260	3.211208	2.385468
H	0.282442	3.813015	-1.368652
H	-4.315527	3.405793	1.171293
H	-4.301014	3.804893	-0.539464
H	-3.890343	1.946779	-2.236285
H	-4.429980	1.124352	1.928112
H	-4.222001	-0.437633	-2.750440
H	-4.774234	-1.260610	1.414086
H	-4.665872	-2.054911	-0.929477

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	1.767163
S1	C16	1.818543
O2	C12	1.335467
O2	C17	1.441213
O3	C12	1.208605
O4	C15	1.211281
O5	C20	1.352428
O5	C21	1.359225
C6	C7	1.510670
C6	C8	1.512562
C6	C10	1.508659
C6	C9	1.509570
C7	C8	1.519613
C7	C11	1.463167
C7	H29	1.084097
C8	C12	1.475958
C8	H30	1.084183
C9	H31	1.091739
C9	H33	1.090963
C9	H32	1.087092
C10	H36	1.091681
C10	H34	1.090306
C10	H35	1.091654
C11	C13	1.339665
C11	H37	1.082434
C13	C15	1.476671
C13	C14	1.497722
C14	H39	1.093286
C14	H38	1.089531
C14	C16	1.527554
C16	H40	1.089112
C16	H41	1.087535
C17	C18	1.486066
C17	H42	1.088471
C17	H43	1.090228
C18	C19	1.433460
C18	C20	1.352341
C19	C21	1.352672
C19	H44	1.079024
C20	H45	1.078772
C21	C22	1.486931
C22	H46	1.090525
C22	C23	1.511346
C22	H47	1.092562
C23	C25	1.392030
C23	C24	1.392679
C24	H48	1.083707
C24	C26	1.388744
C25	H49	1.083873
C25	C27	1.388894
C26	H50	1.082576
C26	C28	1.389010
C27	H51	1.082524
C27	C28	1.388446
C28	H52	1.082362

Solvation input


CPCM Dielectric	-0.04809129Eh
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	-1590.09555892	Eh
Nuclear Repulsion	2739.93294781	Eh
Electronic Energy	-4330.02850673	Eh
One Electron Energy	-7620.88155926	Eh
Two Electron Energy	3290.85305253	Eh
Potential Energy	-3174.29229718	Eh
Kinetic Energy	1584.19673826	Eh
Virial Ratio	2.00372354
Dispersion correction	-0.030056402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.78651	14.88002	-1.90650
y	-4.84476	3.90198	-0.94277
z	12.90912	-9.28671	3.62241
μ [Debye]			10.67718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09555892	Eh
Final Single Point Energy	-1590.12561532
CPCM Dielectric	-0.04809129	Eh
Nuclear Repulsion	2739.93294781	Eh
Dispersion correction	-0.030056402	Eh

Report data

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