Kadethrin_CONF82_gas

Title:	Kadethrin_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411498
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_CONF82_gas
S	-1.418432	-2.577394	0.654458
O	2.426583	2.225499	-0.569663
O	2.294424	0.765513	1.121420
O	0.709710	-3.592591	1.839811
O	-1.883793	3.317535	-0.431904
C	4.604843	-0.678739	-0.407624
C	3.332133	-1.334933	-0.815233
C	3.452674	0.182918	-0.893027
C	5.021531	-0.667837	1.042456
C	5.773481	-0.779835	-1.359096
C	2.433694	-2.006758	0.148360
C	2.669993	1.049628	0.014717
C	1.126185	-2.161271	-0.047373
C	0.305197	-1.633293	-1.177757
C	0.307344	-2.891596	0.955035
C	-1.083095	-1.324016	-0.617947
C	1.714824	3.209433	0.186913
C	0.238305	3.028741	0.146672
C	-0.590352	2.216832	0.986337
C	-0.612989	3.665208	-0.691969
C	-1.868315	2.435205	0.593846
C	-3.179254	1.919319	1.072995
C	-3.767078	0.806344	0.234318
C	-4.035993	0.984619	-1.120941
C	-4.060364	-0.421367	0.815186
C	-4.579251	-0.044900	-1.873142
C	-4.608602	-1.453297	0.065299
C	-4.867468	-1.268591	-1.283040
H	3.334540	-1.799681	-1.798431
H	3.571657	0.590313	-1.890239
H	4.188727	-0.598827	1.736273
H	5.575815	-1.580265	1.269919
H	5.685495	0.175455	1.238948
H	6.339329	-1.694365	-1.173402
H	5.453537	-0.796237	-2.401906
H	6.453831	0.063945	-1.233573
H	2.867713	-2.427971	1.048744
H	0.225526	-2.390366	-1.964321
H	0.741622	-0.741073	-1.629698
H	-1.865089	-1.364956	-1.373314
H	-1.105008	-0.336595	-0.159783
H	2.072161	3.224135	1.217725
H	1.987544	4.157165	-0.276545
H	-0.262866	1.564291	1.779069
H	-0.456663	4.381061	-1.483242
H	-3.042240	1.564029	2.095193
H	-3.891076	2.748626	1.132447
H	-3.820694	1.933520	-1.595411
H	-3.848271	-0.582398	1.865082
H	-4.782550	0.110066	-2.924879
H	-4.821078	-2.403458	0.536940
H	-5.291970	-2.071394	-1.871222

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	1.817257
S1	C15	1.779711
O2	C17	1.430781
O2	C12	1.335448
O3	C12	1.202732
O4	C15	1.198383
O5	C21	1.353111
O5	C20	1.342927
C6	C8	1.518408
C6	C9	1.508801
C6	C7	1.488800
C6	C10	1.510375
C7	H29	1.087509
C7	C11	1.478869
C7	C8	1.524616
C8	H30	1.083771
C8	C12	1.479113
C9	H31	1.086143
C9	H33	1.091146
C9	H32	1.091556
C10	H35	1.090911
C10	H34	1.091344
C10	H36	1.091145
C11	C13	1.331077
C11	H37	1.084659
C13	C14	1.493503
C13	C15	1.486169
C14	H39	1.091226
C14	C16	1.528527
C14	H38	1.094619
C16	H41	1.088758
C16	H40	1.088012
C17	H42	1.091091
C17	H43	1.089663
C17	C18	1.488078
C18	C20	1.353924
C18	C19	1.432098
C19	C21	1.354594
C19	H44	1.077720
C20	H45	1.078423
C21	C22	1.488047
C22	C23	1.512491
C22	H46	1.090822
C22	H47	1.094521
C23	C24	1.393135
C23	C25	1.389496
C24	H48	1.082538
C24	C26	1.385946
C25	H49	1.083142
C25	C27	1.388443
C26	C28	1.388780
C26	H50	1.082357
C27	H51	1.081849
C27	C28	1.385332
C28	H52	1.081967

Total SCF energy

	Value	Units
Total Energy	-1590.07795926	Eh
Nuclear Repulsion	2828.72041473	Eh
Electronic Energy	-4418.79837400	Eh
One Electron Energy	-7797.35158020	Eh
Two Electron Energy	3378.55320621	Eh
Potential Energy	-3174.36445908	Eh
Kinetic Energy	1584.28649982	Eh
Virial Ratio	2.00365556
Dispersion correction	-0.031297110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.49060	-14.02872	0.46188
y	1.92802	-0.46056	1.46746
z	-7.13655	5.57927	-1.55727
μ [Debye]			5.56408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07795926	Eh
Final Single Point Energy	-1590.10925637
Nuclear Repulsion	2828.72041473	Eh
Dispersion correction	-0.031297110	Eh

Report data

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