Kadethrin_CONF61_gas

Title:	Kadethrin_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418321
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_CONF61_gas
S	-1.341649	-2.532469	0.330436
O	2.507127	2.284491	0.066760
O	2.110766	0.489048	1.345810
O	0.734125	-4.052710	0.910950
O	-1.558741	2.547472	-0.998798
C	4.668133	-0.625106	-0.109076
C	3.486002	-1.163459	-0.837001
C	3.571394	0.329072	-0.550904
C	4.850465	-0.952642	1.352524
C	5.971068	-0.504044	-0.862961
C	2.517287	-2.070255	-0.180055
C	2.656793	0.992147	0.402843
C	1.198584	-2.057558	-0.354457
C	0.370827	-1.120776	-1.169993
C	0.357662	-3.050782	0.371283
C	-0.946075	-0.923729	-0.420760
C	1.578832	3.046040	0.829420
C	0.183461	2.846499	0.342357
C	-1.015076	2.852189	1.120398
C	-0.216784	2.660289	-0.937470
C	-2.040011	2.670346	0.253341
C	-3.508842	2.533301	0.436783
C	-3.981881	1.131957	0.134438
C	-3.939396	0.149121	1.117237
C	-4.410236	0.786148	-1.141507
C	-4.317117	-1.153497	0.832825
C	-4.784796	-0.518303	-1.431417
C	-4.736530	-1.492438	-0.445831
H	3.644732	-1.392459	-1.888667
H	3.825869	0.948022	-1.403540
H	5.435328	-0.175609	1.847262
H	3.914143	-1.058036	1.893893
H	5.402242	-1.889411	1.450680
H	5.815200	-0.282929	-1.919738
H	6.591249	0.290668	-0.445442
H	6.537107	-1.435007	-0.800608
H	2.926964	-2.833147	0.475036
H	0.169264	-1.569431	-2.147877
H	0.860793	-0.163933	-1.350612
H	-1.763762	-0.626770	-1.074053
H	-0.839675	-0.178217	0.366608
H	1.649559	2.805656	1.891783
H	1.891584	4.083250	0.700060
H	-1.095098	2.964209	2.189839
H	0.318567	2.592007	-1.870251
H	-3.745839	2.799293	1.468143
H	-4.034716	3.252241	-0.197887
H	-3.596838	0.401408	2.113894
H	-4.447903	1.541224	-1.917452
H	-4.270755	-1.908094	1.606166
H	-5.113462	-0.773894	-2.430341
H	-5.019494	-2.511748	-0.671219

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	1.777069
S1	C16	1.819016
O2	C12	1.343691
O2	C17	1.422441
O3	C12	1.200184
O4	C15	1.198676
O5	C21	1.347060
O5	C20	1.348087
C6	C10	1.510178
C6	C9	1.508907
C6	C7	1.489004
C6	C8	1.519376
C7	H29	1.087951
C7	C11	1.480630
C7	C8	1.522101
C8	C12	1.478444
C8	H30	1.083903
C9	H32	1.086686
C9	H33	1.091617
C9	H31	1.091151
C10	H35	1.091107
C10	H34	1.090855
C10	H36	1.091320
C11	C13	1.330246
C11	H37	1.085810
C13	C15	1.490081
C13	C14	1.492595
C14	H39	1.090063
C14	C16	1.527877
C14	H38	1.094612
C16	H41	1.089522
C16	H40	1.087929
C17	H43	1.091033
C17	H42	1.091514
C17	C18	1.491344
C18	C19	1.428941
C18	C20	1.353820
C19	C21	1.354750
C19	H44	1.078265
C20	H45	1.077656
C21	C22	1.486572
C22	H46	1.091157
C22	H47	1.093720
C22	C23	1.509617
C23	C25	1.389643
C23	C24	1.390563
C24	H48	1.083660
C24	C26	1.385777
C25	H49	1.083351
C25	C27	1.387781
C26	H50	1.081491
C26	C28	1.387714
C27	C28	1.386596
C27	H51	1.082219
C28	H52	1.081601

Total SCF energy

	Value	Units
Total Energy	-1590.07613121	Eh
Nuclear Repulsion	2850.25983734	Eh
Electronic Energy	-4440.33596855	Eh
One Electron Energy	-7840.45900232	Eh
Two Electron Energy	3400.12303377	Eh
Potential Energy	-3174.36357067	Eh
Kinetic Energy	1584.28743946	Eh
Virial Ratio	2.00365381
Dispersion correction	-0.032589521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.04930	-13.60090	0.44840
y	4.87207	-2.91324	1.95883
z	-2.80762	1.88541	-0.92220
μ [Debye]			5.61992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07613121	Eh
Final Single Point Energy	-1590.10872073
Nuclear Repulsion	2850.25983734	Eh
Dispersion correction	-0.032589521	Eh

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