Kadethrin_CONF57_gas

Title:	Kadethrin_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418322
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_CONF57_gas
S	-1.395346	-2.204967	0.987119
O	2.280170	2.177340	-0.771117
O	2.758617	0.984160	1.056403
O	0.781391	-2.980505	2.263924
O	-1.522300	1.763341	1.443527
C	4.611795	-0.707056	-0.735793
C	3.253419	-1.292027	-0.914500
C	3.465592	0.214186	-1.097124
C	5.265541	-0.667110	0.623937
C	5.600521	-0.949468	-1.853628
C	2.432842	-1.796497	0.205057
C	2.822303	1.136362	-0.135213
C	1.116674	-1.976312	0.105965
C	0.249743	-1.679586	-1.074219
C	0.341297	-2.475292	1.270558
C	-1.118445	-1.259952	-0.539112
C	1.575951	3.127314	0.037724
C	0.197191	2.683658	0.388536
C	-1.009776	2.993554	-0.315989
C	-0.187330	1.927428	1.446496
C	-2.021650	2.413487	0.371235
C	-3.491650	2.349905	0.154007
C	-3.956016	0.996555	-0.331264
C	-4.114038	0.752842	-1.691139
C	-4.206456	-0.035171	0.567147
C	-4.522992	-0.491835	-2.146465
C	-4.615303	-1.281589	0.115802
C	-4.777149	-1.513348	-1.242399
H	3.078989	-1.806129	-1.855794
H	3.447613	0.564292	-2.122655
H	4.572639	-0.500918	1.442216
H	5.786508	-1.609334	0.802876
H	6.009215	0.130541	0.659000
H	6.119329	-1.897959	-1.705603
H	5.116209	-0.987897	-2.830434
H	6.352416	-0.159573	-1.886971
H	2.915257	-2.033070	1.146314
H	0.144929	-2.577828	-1.690914
H	0.664264	-0.894158	-1.708083
H	-1.925940	-1.465953	-1.237789
H	-1.134538	-0.198003	-0.306112
H	2.152095	3.356559	0.934885
H	1.533838	4.028190	-0.573082
H	-1.103958	3.582361	-1.214775
H	0.362141	1.455591	2.243778
H	-4.013316	2.612358	1.078625
H	-3.756081	3.116123	-0.576538
H	-3.918871	1.546448	-2.402985
H	-4.076460	0.132296	1.629062
H	-4.647325	-0.662452	-3.208032
H	-4.802036	-2.074495	0.827681
H	-5.099112	-2.484684	-1.593919

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	1.780265
S1	C16	1.816345
O2	C17	1.432689
O2	C12	1.334885
O3	C12	1.202984
O4	C15	1.198207
O5	C20	1.345020
O5	C21	1.349759
C6	C9	1.509253
C6	C7	1.489736
C6	C10	1.511919
C6	C8	1.514275
C7	H29	1.086628
C7	C11	1.476904
C7	C8	1.532007
C8	H30	1.083795
C8	C12	1.479697
C9	H33	1.091113
C9	H31	1.085041
C9	H32	1.091427
C10	H35	1.090956
C10	H34	1.091196
C10	H36	1.091051
C11	H37	1.083815
C11	C13	1.332085
C13	C15	1.485418
C13	C14	1.494139
C14	C16	1.527865
C14	H38	1.094595
C14	H39	1.091104
C16	H41	1.087329
C16	H40	1.087490
C17	H42	1.090593
C17	H43	1.089236
C17	C18	1.490261
C18	C20	1.356105
C18	C19	1.431489
C19	H44	1.078601
C19	C21	1.353752
C20	H45	1.077129
C21	C22	1.487323
C22	H46	1.093588
C22	H47	1.091196
C22	C23	1.510854
C23	C24	1.390549
C23	C25	1.390799
C24	H48	1.083801
C24	C26	1.387006
C25	H49	1.082870
C25	C27	1.387237
C26	C28	1.387595
C26	H50	1.082355
C27	H51	1.081823
C27	C28	1.387305
C28	H52	1.081998

Total SCF energy

	Value	Units
Total Energy	-1590.07889167	Eh
Nuclear Repulsion	2857.06274824	Eh
Electronic Energy	-4447.14163991	Eh
One Electron Energy	-7854.07481071	Eh
Two Electron Energy	3406.93317081	Eh
Potential Energy	-3174.36588280	Eh
Kinetic Energy	1584.28699114	Eh
Virial Ratio	2.00365584
Dispersion correction	-0.032172867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.98301	-12.89286	0.09015
y	1.68908	-0.48201	1.20708
z	-13.22725	11.15793	-2.06933
μ [Debye]			6.09357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07889167	Eh
Final Single Point Energy	-1590.11106453
Nuclear Repulsion	2857.06274824	Eh
Dispersion correction	-0.032172867	Eh

Report data

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