Kadethrin_CONF217_water

Title:	Kadethrin_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411440
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H24O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Kadethrin_CONF217_water
S	-0.255943	-2.064069	3.214939
O	1.707044	2.011521	-1.144060
O	2.416542	0.953663	0.693397
O	2.139233	-3.133229	3.032900
O	-1.764402	2.419070	1.707021
C	3.842642	-0.872791	-1.484972
C	2.621679	-1.575260	-1.008492
C	2.518511	-0.123152	-1.453790
C	4.939479	-0.526407	-0.509937
C	4.352192	-1.209144	-2.864842
C	2.463360	-2.004284	0.396704
C	2.231429	0.964929	-0.501991
C	1.303696	-2.037846	1.055271
C	-0.039639	-1.583349	0.586431
C	1.271352	-2.521900	2.452829
C	-0.768047	-1.027643	1.806439
C	1.187055	3.093405	-0.360398
C	-0.112389	2.713325	0.253528
C	-1.220887	2.101023	-0.417456
C	-0.496587	2.870979	1.538780
C	-2.192756	1.941122	0.510998
C	-3.563447	1.364550	0.457963
C	-3.837767	0.757339	-0.890366
C	-3.369168	-0.517971	-1.196566
C	-4.521914	1.472403	-1.867381
C	-3.578753	-1.066826	-2.453047
C	-4.736160	0.925057	-3.126172
C	-4.264224	-0.345692	-3.422605
H	2.151541	-2.251963	-1.718224
H	2.060973	0.022159	-2.424919
H	5.489141	0.351755	-0.851984
H	4.589399	-0.325450	0.499706
H	5.648382	-1.354104	-0.450109
H	5.031018	-2.062725	-2.821561
H	3.540342	-1.463541	-3.546828
H	4.900904	-0.369196	-3.293966
H	3.356244	-2.350719	0.908700
H	-0.598366	-2.431337	0.180418
H	0.014699	-0.829531	-0.199366
H	-1.850386	-1.069500	1.708489
H	-0.468276	-0.001369	2.011904
H	1.905108	3.422869	0.391865
H	1.058647	3.904851	-1.075714
H	-1.275155	1.816933	-1.456212
H	-0.003613	3.277856	2.407529
H	-3.669091	0.606869	1.239581
H	-4.301564	2.140781	0.676829
H	-2.835332	-1.087303	-0.444575
H	-4.891249	2.465894	-1.642696
H	-3.208852	-2.059459	-2.674398
H	-5.272730	1.493102	-3.874837
H	-4.430698	-0.772981	-4.402655

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	1.822169
S1	C15	1.767216
O2	C12	1.335136
O2	C17	1.433523
O3	C12	1.209688
O4	C15	1.209720
O5	C21	1.357348
O5	C20	1.356422
C6	C10	1.508912
C6	C7	1.487026
C6	C9	1.507888
C6	C8	1.521924
C7	H29	1.087509
C7	C11	1.477736
C7	C8	1.522351
C8	H30	1.083304
C8	C12	1.473858
C9	H32	1.087345
C9	H31	1.091005
C9	H33	1.091423
C10	H34	1.091457
C10	H35	1.090378
C10	H36	1.091213
C11	H37	1.086001
C11	C13	1.334038
C13	C15	1.479366
C13	C14	1.493629
C14	H38	1.093666
C14	C16	1.525715
C14	H39	1.090262
C16	H41	1.088723
C16	H40	1.087568
C17	H42	1.090892
C17	H43	1.089316
C17	C18	1.486580
C18	C20	1.350680
C18	C19	1.433144
C19	H44	1.078270
C19	C21	1.353560
C20	H45	1.078563
C21	C22	1.487966
C22	C23	1.503977
C22	H47	1.093277
C22	H46	1.093695
C23	C25	1.390659
C23	C24	1.392752
C24	H48	1.083794
C24	C26	1.387052
C25	C27	1.389260
C25	H49	1.083474
C26	C28	1.389225
C26	H50	1.082194
C27	H51	1.082165
C27	C28	1.387588
C28	H52	1.082029

Solvation input


CPCM Dielectric	-0.04607801Eh
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	-1590.09556107	Eh
Nuclear Repulsion	2815.33664058	Eh
Electronic Energy	-4405.43220165	Eh
One Electron Energy	-7770.40118781	Eh
Two Electron Energy	3364.96898616	Eh
Potential Energy	-3174.31066431	Eh
Kinetic Energy	1584.21510323	Eh
Virial Ratio	2.00371191
Dispersion correction	-0.031101860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.63984	-7.81223	-1.17240
y	0.84718	0.56145	1.40863
z	-19.62464	16.28011	-3.34453
μ [Debye]			9.69377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09556107	Eh
Final Single Point Energy	-1590.12666293
CPCM Dielectric	-0.04607801	Eh
Nuclear Repulsion	2815.33664058	Eh
Dispersion correction	-0.031101860	Eh

Report data

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