Kadethrin_CONF22_gas

Title:	Kadethrin_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418333
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_CONF22_gas
S	-1.112948	-2.150650	-1.909315
O	2.235154	1.252564	0.955198
O	3.072014	2.458873	-0.729594
O	-0.467485	-2.365957	0.634525
O	-1.277262	2.154159	-1.539410
C	4.590806	-0.615723	0.751981
C	3.620816	-1.097749	-0.272505
C	4.049118	0.366699	-0.266461
C	4.210877	-0.565029	2.212721
C	6.041755	-0.991756	0.546873
C	2.240826	-1.524116	0.050678
C	3.084167	1.469382	-0.043392
C	1.232142	-1.470180	-0.818195
C	1.243468	-0.873732	-2.186965
C	-0.094410	-2.023790	-0.451318
C	0.207989	-1.614895	-3.035936
C	1.197418	2.221837	1.156871
C	0.053236	2.020232	0.227917
C	-1.119834	1.236659	0.466050
C	-0.105013	2.550145	-1.009362
C	-1.895928	1.360319	-0.636250
C	-3.228240	0.810703	-1.012287
C	-4.023640	0.402438	0.198670
C	-4.928187	1.287647	0.775194
C	-3.849769	-0.849635	0.778739
C	-5.649325	0.930967	1.904047
C	-4.565818	-1.207720	1.912098
C	-5.469239	-0.319756	2.476396
H	4.048692	-1.654720	-1.103718
H	4.744196	0.636447	-1.052974
H	3.152582	-0.405363	2.391142
H	4.490820	-1.506151	2.689580
H	4.755518	0.232500	2.720129
H	6.702809	-0.267839	1.025743
H	6.249347	-1.971302	0.980906
H	6.310219	-1.035463	-0.509526
H	2.050929	-1.956020	1.027745
H	2.226003	-0.912548	-2.658612
H	0.966647	0.182342	-2.110162
H	0.639206	-2.494341	-3.513399
H	-0.217259	-0.978773	-3.809442
H	0.877684	2.070474	2.186635
H	1.605061	3.229427	1.072007
H	-1.354883	0.667178	1.350623
H	0.510334	3.203400	-1.605955
H	-3.778080	1.564061	-1.582533
H	-3.096320	-0.046989	-1.679411
H	-5.069110	2.267959	0.335338
H	-3.144434	-1.550350	0.349363
H	-6.352885	1.630366	2.336561
H	-4.416927	-2.185100	2.351891
H	-6.031474	-0.601250	3.357082

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	1.816916
S1	C15	1.783050
O2	C12	1.328539
O2	C17	1.434245
O3	C12	1.204207
O4	C15	1.198048
O5	C20	1.346077
O5	C21	1.352268
C6	C9	1.510191
C6	C10	1.512853
C6	C7	1.490906
C6	C8	1.515191
C7	C11	1.480070
C7	H29	1.088214
C7	C8	1.525807
C8	C12	1.482161
C8	H30	1.083744
C9	H33	1.090940
C9	H31	1.085042
C9	H32	1.091546
C10	H35	1.091325
C10	H36	1.090854
C10	H34	1.091038
C11	H37	1.085017
C11	C13	1.332401
C13	C14	1.493121
C13	C15	1.483517
C14	H38	1.090565
C14	H39	1.094450
C14	C16	1.530455
C16	H40	1.089653
C16	H41	1.088025
C17	H43	1.090235
C17	H42	1.088832
C17	C18	1.487532
C18	C19	1.430660
C18	C20	1.355253
C19	H44	1.077973
C19	C21	1.353765
C20	H45	1.077644
C21	C22	1.489475
C22	H46	1.093185
C22	H47	1.094574
C22	C23	1.505244
C23	C25	1.390826
C23	C24	1.390748
C24	H48	1.083672
C24	C26	1.386207
C25	H49	1.082988
C25	C27	1.387607
C26	H50	1.082231
C26	C28	1.387199
C27	H51	1.082062
C27	C28	1.386752
C28	H52	1.082107

Total SCF energy

	Value	Units
Total Energy	-1590.07588416	Eh
Nuclear Repulsion	2854.30708148	Eh
Electronic Energy	-4444.38296564	Eh
One Electron Energy	-7848.53140598	Eh
Two Electron Energy	3404.14844034	Eh
Potential Energy	-3174.35273523	Eh
Kinetic Energy	1584.27685107	Eh
Virial Ratio	2.00366037
Dispersion correction	-0.032350832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.00701	-13.93573	1.07128
y	-1.83340	1.70528	-0.12812
z	5.60649	-5.92773	-0.32123
μ [Debye]			2.86135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07588416	Eh
Final Single Point Energy	-1590.10823499
Nuclear Repulsion	2854.30708148	Eh
Dispersion correction	-0.032350832	Eh

Report data

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