Kadethrin_CONF169_water

Title:	Kadethrin_CONF169_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460905
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_CONF169_water
S	0.118614	0.765053	-4.109952
O	2.207444	1.525985	0.668830
O	1.644190	0.520586	2.590840
O	-1.073047	-0.635208	-2.238538
O	-1.785074	2.192428	-0.973510
C	2.779685	-2.024870	1.134477
C	2.713668	-1.353888	-0.216934
C	3.104113	-0.571578	1.027352
C	1.503670	-2.484302	1.799211
C	3.947553	-2.951625	1.370468
C	1.433702	-1.105070	-0.901642
C	2.228062	0.518962	1.533720
C	1.307045	-0.347827	-1.997100
C	2.369884	0.465746	-2.663272
C	-0.016539	-0.191488	-2.630105
C	1.938736	0.749671	-4.100866
C	1.322850	2.639686	0.897756
C	-0.032822	2.320360	0.382812
C	-1.011347	1.450014	0.964749
C	-0.557296	2.730424	-0.795390
C	-2.050303	1.404587	0.099133
C	-3.348100	0.675964	0.125841
C	-3.345242	-0.349931	1.226455
C	-3.986840	-0.103619	2.434734
C	-2.642506	-1.543212	1.069052
C	-3.932452	-1.032560	3.467222
C	-2.582515	-2.470472	2.098307
C	-3.229402	-2.217131	3.302125
H	3.547647	-1.532549	-0.889492
H	4.154932	-0.295871	1.074240
H	1.638543	-2.542785	2.879961
H	0.645722	-1.838837	1.615445
H	1.242454	-3.482972	1.445604
H	3.722510	-3.957176	1.011255
H	4.845681	-2.607305	0.855841
H	4.179900	-3.021646	2.434605
H	0.541264	-1.580558	-0.506663
H	3.340573	-0.030647	-2.654386
H	2.485518	1.409083	-2.123509
H	2.280966	-0.023162	-4.786991
H	2.300948	1.711449	-4.456189
H	1.312026	2.909182	1.953969
H	1.761379	3.466598	0.342694
H	-0.944752	0.929353	1.905525
H	-0.189967	3.386821	-1.568933
H	-4.172985	1.379980	0.267679
H	-3.515673	0.193553	-0.841124
H	-4.531190	0.823203	2.571912
H	-2.132175	-1.742733	0.134175
H	-4.437767	-0.827304	4.402127
H	-2.028702	-3.390700	1.962007
H	-3.184463	-2.940050	4.106308

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	1.767253
S1	C16	1.820210
O2	C12	1.327613
O2	C17	1.440571
O3	C12	1.207647
O4	C15	1.210959
O5	C20	1.352259
O5	C21	1.357057
C6	C8	1.492912
C6	C10	1.509464
C6	C9	1.510352
C6	C7	1.510261
C7	C8	1.520758
C7	H29	1.086174
C7	C11	1.472769
C8	H30	1.087398
C8	C12	1.487666
C9	H33	1.091152
C9	H31	1.090702
C9	H32	1.089252
C10	H36	1.091456
C10	H35	1.090885
C10	H34	1.091243
C11	C13	1.337717
C11	H37	1.085607
C13	C14	1.495096
C13	C15	1.475470
C14	H39	1.092978
C14	H38	1.090285
C14	C16	1.527475
C16	H41	1.087414
C16	H40	1.088650
C17	H43	1.088203
C17	H42	1.090106
C17	C18	1.484919
C18	C19	1.433061
C18	C20	1.353287
C19	H44	1.077303
C19	C21	1.353065
C20	H45	1.078961
C21	C22	1.488584
C22	H46	1.093706
C22	H47	1.093537
C22	C23	1.504600
C23	C24	1.390056
C23	C25	1.393748
C24	H48	1.083575
C24	C26	1.389936
C25	H49	1.083624
C25	C27	1.386642
C26	H50	1.082368
C26	C28	1.387352
C27	H51	1.082638
C27	C28	1.389900
C28	H52	1.082285

Solvation input


CPCM Dielectric	-0.04433071Eh
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	-1590.09275665	Eh
Nuclear Repulsion	2899.65259000	Eh
Electronic Energy	-4489.74534665	Eh
One Electron Energy	-7941.28602060	Eh
Two Electron Energy	3451.54067396	Eh
Potential Energy	-3174.30379254	Eh
Kinetic Energy	1584.21103589	Eh
Virial Ratio	2.00371271
Dispersion correction	-0.033564592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.64608	-8.66060	2.98548
y	-12.67032	13.05508	0.38475
z	10.80240	-11.50305	-0.70065
μ [Debye]			7.85577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09275665	Eh
Final Single Point Energy	-1590.12632124
CPCM Dielectric	-0.04433071	Eh
Nuclear Repulsion	2899.65259	Eh
Dispersion correction	-0.033564592	Eh

Report data

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