Kadethrin_CONF140_gas

Title:	Kadethrin_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411530
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_CONF140_gas
S	-0.715296	-2.995817	-1.110834
O	2.347365	1.987830	-0.938304
O	2.196836	1.560823	1.250930
O	-0.094226	-2.402939	1.378765
O	-1.898074	0.854425	-1.770927
C	4.731050	-0.148405	1.000575
C	3.808253	-0.913444	0.106726
C	3.966736	0.600591	-0.057157
C	4.438953	0.000895	2.474687
C	6.209411	-0.300950	0.718865
C	2.513172	-1.465428	0.556209
C	2.763086	1.429234	0.199799
C	1.538855	-1.810045	-0.286632
C	1.522375	-1.652035	-1.771891
C	0.266532	-2.368385	0.236178
C	0.583784	-2.713763	-2.348140
C	1.117969	2.725397	-0.898940
C	-0.081564	1.847662	-0.970183
C	-0.670604	1.047657	0.061554
C	-0.875950	1.678812	-2.055519
C	-1.769905	0.472450	-0.479257
C	-2.839994	-0.383410	0.099440
C	-3.979690	0.432557	0.662711
C	-4.913670	1.031529	-0.177039
C	-4.100647	0.616704	2.034914
C	-5.945913	1.794963	0.345407
C	-5.132073	1.380429	2.561456
C	-6.058600	1.972106	1.717139
H	4.275798	-1.481525	-0.693592
H	4.526767	0.905485	-0.934323
H	4.903016	0.909418	2.860039
H	3.383020	0.055629	2.717268
H	4.871360	-0.844360	3.013074
H	6.762579	0.568608	1.077102
H	6.608077	-1.181451	1.225146
H	6.418272	-0.409297	-0.346649
H	2.342611	-1.603246	1.618254
H	2.514391	-1.735627	-2.217903
H	1.143659	-0.654170	-2.013963
H	1.107746	-3.651494	-2.531824
H	0.123871	-2.390054	-3.279571
H	1.085476	3.355214	-0.008576
H	1.159994	3.376980	-1.771352
H	-0.321464	0.928780	1.073155
H	-0.837911	2.081057	-3.055653
H	-3.205900	-1.078446	-0.659707
H	-2.399095	-0.993137	0.889248
H	-4.833250	0.899341	-1.249351
H	-3.380742	0.154669	2.700117
H	-6.666870	2.251845	-0.320177
H	-5.212412	1.510168	3.632943
H	-6.866238	2.565493	2.125208

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	1.816064
S1	C15	1.781039
O2	C12	1.334216
O2	C17	1.434214
O3	C12	1.201179
O4	C15	1.198685
O5	C21	1.353050
O5	C20	1.343631
C6	C10	1.512674
C6	C9	1.510171
C6	C8	1.504649
C6	C7	1.495261
C7	C11	1.477821
C7	H29	1.087117
C7	C8	1.531103
C8	C12	1.483728
C8	H30	1.084442
C9	H31	1.090534
C9	H32	1.084821
C9	H33	1.091463
C10	H34	1.091082
C10	H35	1.091117
C10	H36	1.091184
C11	C13	1.333580
C11	H37	1.084447
C13	C14	1.493731
C13	C15	1.484547
C14	H38	1.090876
C14	H39	1.094422
C14	C16	1.529798
C16	H41	1.088058
C16	H40	1.089778
C17	H42	1.091088
C17	H43	1.089692
C17	C18	1.488077
C18	C19	1.432291
C18	C20	1.355549
C19	H44	1.076739
C19	C21	1.353441
C20	H45	1.078664
C21	C22	1.487440
C22	H47	1.090851
C22	C23	1.510623
C22	H46	1.092367
C23	C25	1.389778
C23	C24	1.391498
C24	H48	1.083418
C24	C26	1.386112
C25	H49	1.083621
C25	C27	1.387214
C26	C28	1.387706
C26	H50	1.082369
C27	H51	1.082299
C27	C28	1.386148
C28	H52	1.082085

Total SCF energy

	Value	Units
Total Energy	-1590.07678450	Eh
Nuclear Repulsion	2821.07131500	Eh
Electronic Energy	-4411.14809950	Eh
One Electron Energy	-7782.29503474	Eh
Two Electron Energy	3371.14693524	Eh
Potential Energy	-3174.34992385	Eh
Kinetic Energy	1584.27313935	Eh
Virial Ratio	2.00366329
Dispersion correction	-0.031061689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.44472	-15.01218	1.43253
y	3.27346	-2.95403	0.31943
z	2.97063	-4.46021	-1.48958
μ [Debye]			5.31536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.0767845	Eh
Final Single Point Energy	-1590.10784619
Nuclear Repulsion	2821.071315	Eh
Dispersion correction	-0.031061689	Eh

Report data

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