Kadethrin_CONF16_gas

Title:	Kadethrin_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411527
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_CONF16_gas
S	-1.103774	-2.030462	-2.076984
O	2.233863	1.269853	1.087698
O	3.069152	2.403332	-0.647408
O	-0.516872	-2.468828	0.456685
O	-1.267439	2.095085	-1.433373
C	4.509578	-0.692596	0.900174
C	3.570765	-1.122929	-0.178623
C	4.043670	0.331820	-0.107150
C	4.076781	-0.678483	2.346611
C	5.954615	-1.111286	0.738364
C	2.161930	-1.484710	0.069159
C	3.079460	1.442888	0.078383
C	1.262759	-1.602659	-0.908450
C	1.477689	-1.331622	-2.363159
C	-0.107363	-2.075706	-0.599078
C	0.112917	-1.039865	-2.992283
C	1.205030	2.256003	1.259673
C	0.053931	2.033969	0.343922
C	-1.135504	1.286496	0.619655
C	-0.090275	2.498452	-0.919933
C	-1.905423	1.362654	-0.490691
C	-3.242533	0.814681	-0.851241
C	-4.007257	0.352351	0.359489
C	-4.968507	1.170925	0.941511
C	-3.753599	-0.892177	0.927954
C	-5.668538	0.756641	2.064676
C	-4.447272	-1.306167	2.055548
C	-5.409119	-0.485009	2.625295
H	4.015240	-1.664974	-1.009514
H	4.775453	0.599060	-0.860464
H	4.642554	0.069780	2.903266
H	3.023547	-0.467675	2.496885
H	4.289651	-1.650718	2.794528
H	6.618200	-0.429539	1.272531
H	6.111456	-2.113643	1.140115
H	6.265121	-1.122311	-0.307263
H	1.845565	-1.703742	1.082588
H	1.922757	-2.207485	-2.845380
H	2.155242	-0.491480	-2.524870
H	0.078448	-1.314098	-4.044626
H	-0.148874	0.012976	-2.900197
H	0.890546	2.144334	2.296133
H	1.623439	3.255353	1.138039
H	-1.385329	0.770793	1.532599
H	0.540070	3.103925	-1.549912
H	-3.813749	1.581153	-1.382248
H	-3.118069	-0.018077	-1.551155
H	-5.173449	2.143548	0.509903
H	-3.004032	-1.542059	0.493755
H	-6.418542	1.403771	2.500392
H	-4.236004	-2.276447	2.485523
H	-5.955159	-0.812084	3.500417

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	1.783000
S1	C16	1.816423
O2	C12	1.328041
O2	C17	1.435467
O3	C12	1.203882
O4	C15	1.198698
O5	C20	1.346121
O5	C21	1.353561
C6	C9	1.509865
C6	C10	1.513148
C6	C7	1.493439
C6	C8	1.510364
C7	C11	1.475499
C7	H29	1.087084
C7	C8	1.531353
C8	C12	1.482766
C8	H30	1.083700
C9	H32	1.084585
C9	H31	1.090808
C9	H33	1.091414
C10	H35	1.091202
C10	H36	1.090812
C10	H34	1.091081
C11	H37	1.084020
C11	C13	1.333469
C13	C14	1.495271
C13	C15	1.482133
C14	H38	1.094422
C14	H39	1.091360
C14	C16	1.530857
C16	H40	1.088034
C16	H41	1.088801
C17	H43	1.090212
C17	H42	1.088862
C17	C18	1.487591
C18	C20	1.354204
C18	C19	1.431608
C19	H44	1.077882
C19	C21	1.353308
C20	H45	1.077407
C21	C22	1.489340
C22	C23	1.504799
C22	H46	1.093497
C22	H47	1.094923
C23	C24	1.390257
C23	C25	1.391526
C24	H48	1.083643
C24	C26	1.386786
C25	H49	1.082925
C25	C27	1.387097
C26	H50	1.082188
C26	C28	1.386826
C27	H51	1.082107
C27	C28	1.387106
C28	H52	1.082117

Total SCF energy

	Value	Units
Total Energy	-1590.07726550	Eh
Nuclear Repulsion	2847.85020788	Eh
Electronic Energy	-4437.92747339	Eh
One Electron Energy	-7835.59158269	Eh
Two Electron Energy	3397.66410930	Eh
Potential Energy	-3174.35407229	Eh
Kinetic Energy	1584.27680679	Eh
Virial Ratio	2.00366127
Dispersion correction	-0.031842622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.79068	-13.63091	1.15976
y	-1.92726	1.92293	-0.00434
z	6.60013	-6.79855	-0.19841
μ [Debye]			2.99073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.0772655	Eh
Final Single Point Energy	-1590.10910812
Nuclear Repulsion	2847.85020788	Eh
Dispersion correction	-0.031842622	Eh

Report data

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