Kadethrin_CONF121_gas

Title:	Kadethrin_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411537
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_CONF121_gas
S	-1.324250	-3.827247	0.389492
O	2.498382	2.501582	-0.676428
O	2.629322	1.284944	1.193587
O	-0.006607	-2.367884	2.147154
O	-1.813708	3.371737	-0.249090
C	4.269834	-0.740750	-0.463144
C	2.848188	-1.071166	-0.837012
C	3.360284	0.372393	-0.901864
C	4.750626	-0.879532	0.961057
C	5.321626	-1.141511	-1.472633
C	1.847615	-1.488726	0.145923
C	2.802576	1.401460	0.008053
C	0.886804	-2.388489	-0.087466
C	0.616232	-3.160130	-1.341576
C	-0.053758	-2.732008	1.007209
C	-0.866147	-3.533948	-1.343189
C	1.824844	3.555401	0.028146
C	0.366461	3.293452	0.154447
C	-0.311767	2.430342	1.075609
C	-0.606842	3.829079	-0.619526
C	-1.629229	2.517568	0.782099
C	-2.834875	1.862848	1.355477
C	-3.527540	0.944667	0.376908
C	-4.421477	1.453559	-0.559906
C	-3.274580	-0.422213	0.387469
C	-5.049196	0.614917	-1.467786
C	-3.909206	-1.265053	-0.513281
C	-4.796352	-0.749022	-1.445825
H	2.730800	-1.516929	-1.818644
H	3.516097	0.734411	-1.911367
H	4.010924	-0.618135	1.709622
H	5.062622	-1.909864	1.138292
H	5.618594	-0.239117	1.124224
H	4.970320	-1.034406	-2.499736
H	6.215415	-0.525417	-1.363136
H	5.614795	-2.182494	-1.328648
H	1.877022	-1.041581	1.132034
H	1.220628	-4.071743	-1.353393
H	0.859492	-2.597491	-2.243704
H	-1.063881	-4.431089	-1.926307
H	-1.477977	-2.721764	-1.736779
H	2.285380	3.711669	1.004650
H	2.000880	4.444848	-0.575775
H	0.132722	1.824168	1.846869
H	-0.582444	4.530856	-1.438005
H	-2.517955	1.300494	2.234792
H	-3.537406	2.622989	1.711053
H	-4.632187	2.515848	-0.578057
H	-2.584971	-0.838657	1.112579
H	-5.742862	1.026969	-2.189180
H	-3.714108	-2.328770	-0.469134
H	-5.295119	-1.406423	-2.146107

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	1.787533
S1	C16	1.816058
O2	C12	1.330908
O2	C17	1.435483
O3	C12	1.203779
O4	C15	1.197616
O5	C21	1.351661
O5	C20	1.342725
C6	C9	1.509559
C6	C8	1.502945
C6	C7	1.506662
C6	C10	1.511934
C7	C11	1.463442
C7	H29	1.084475
C7	C8	1.533072
C8	C12	1.482554
C8	H30	1.083712
C9	H33	1.090928
C9	H31	1.084360
C9	H32	1.091026
C10	H36	1.091020
C10	H34	1.090792
C10	H35	1.091064
C11	H37	1.083152
C11	C13	1.336863
C13	C14	1.497141
C13	C15	1.483569
C14	H39	1.090675
C14	H38	1.093834
C14	C16	1.528787
C16	H41	1.090363
C16	H40	1.088112
C17	C18	1.487095
C17	H42	1.090905
C17	H43	1.089415
C18	C20	1.353975
C18	C19	1.433001
C19	C21	1.352576
C19	H44	1.076968
C20	H45	1.078422
C21	C22	1.486944
C22	C23	1.510112
C22	H46	1.090814
C22	H47	1.094440
C23	C24	1.391300
C23	C25	1.390130
C24	H48	1.083137
C24	C26	1.386217
C25	C27	1.387256
C25	H49	1.083868
C26	C28	1.387351
C26	H50	1.082298
C27	H51	1.082361
C27	C28	1.386706
C28	H52	1.082284

Total SCF energy

	Value	Units
Total Energy	-1590.08071313	Eh
Nuclear Repulsion	2769.12330347	Eh
Electronic Energy	-4359.20401660	Eh
One Electron Energy	-7678.24855060	Eh
Two Electron Energy	3319.04453401	Eh
Potential Energy	-3174.35321052	Eh
Kinetic Energy	1584.27249739	Eh
Virial Ratio	2.00366617
Dispersion correction	-0.027619021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.30563	-13.37573	0.92990
y	-3.23093	3.46550	0.23458
z	-8.92974	6.98122	-1.94853
μ [Debye]			5.52015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.08071313	Eh
Final Single Point Energy	-1590.10833215
Nuclear Repulsion	2769.12330347	Eh
Dispersion correction	-0.027619021	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License