Kadethrin_CONF37_water

Title:	Kadethrin_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460932
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H24O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Kadethrin_CONF37_water
S	-1.322794	-2.369812	1.975678
O	2.446281	1.335152	0.434117
O	2.111257	2.388881	-1.506526
O	1.087360	-2.086307	2.978307
O	-1.696242	1.470144	1.645626
C	4.090778	-0.687233	-1.185772
C	2.715741	-1.226043	-0.959831
C	2.900744	0.170825	-1.563070
C	4.992111	-0.327138	-0.031829
C	4.852428	-1.252756	-2.361808
C	2.147053	-1.431792	0.381647
C	2.457531	1.405306	-0.886853
C	0.887986	-1.829508	0.591259
C	-0.165061	-2.085536	-0.440335
C	0.417542	-2.071118	1.968943
C	-1.532409	-1.927650	0.223778
C	1.813017	2.386743	1.188856
C	0.335061	2.224406	1.161811
C	-0.600940	2.763486	0.220132
C	-0.392817	1.447394	1.998807
C	-1.815991	2.272845	0.555978
C	-3.152209	2.375402	-0.082291
C	-3.485881	1.133724	-0.878881
C	-2.718529	0.791236	-1.991115
C	-4.538235	0.303796	-0.510059
C	-3.000897	-0.353409	-2.721104
C	-4.823917	-0.845109	-1.239766
C	-4.056470	-1.177144	-2.346568
H	2.358077	-1.935593	-1.699695
H	2.705197	0.223642	-2.627548
H	5.711164	0.431252	-0.344759
H	4.478808	0.052511	0.846482
H	5.558338	-1.207836	0.274807
H	4.190341	-1.519146	-3.186066
H	5.579811	-0.530743	-2.736685
H	5.396302	-2.151398	-2.065966
H	2.790258	-1.288208	1.242663
H	-0.060422	-3.101121	-0.830801
H	-0.086674	-1.403298	-1.287371
H	-2.283470	-2.577815	-0.217448
H	-1.887065	-0.901029	0.170161
H	2.199800	2.264778	2.197961
H	2.123533	3.365092	0.823110
H	-0.392840	3.429038	-0.602151
H	-0.129020	0.860741	2.865461
H	-3.924516	2.555191	0.668825
H	-3.140116	3.246229	-0.739760
H	-1.889938	1.424702	-2.287065
H	-5.141844	0.555897	0.353896
H	-2.396673	-0.603249	-3.583926
H	-5.646782	-1.481365	-0.939991
H	-4.276854	-2.071330	-2.915225

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	1.818956
S1	C15	1.765795
O2	C17	1.441006
O2	C12	1.322879
O3	C12	1.212980
O4	C15	1.211488
O5	C20	1.350619
O5	C21	1.358676
C6	C7	1.494019
C6	C10	1.510956
C6	C8	1.514859
C6	C9	1.507864
C7	H29	1.085718
C7	C11	1.471496
C7	C8	1.532763
C8	C12	1.475686
C8	H30	1.083578
C9	H31	1.090925
C9	H32	1.085838
C9	H33	1.090994
C10	H35	1.091294
C10	H34	1.090286
C10	H36	1.091274
C11	H37	1.084287
C11	C13	1.336924
C13	C15	1.475705
C13	C14	1.496210
C14	H38	1.093081
C14	C16	1.528272
C14	H39	1.090442
C16	H41	1.087477
C16	H40	1.086963
C17	H43	1.089659
C17	C18	1.487091
C17	H42	1.087552
C18	C19	1.432991
C18	C20	1.354296
C19	C21	1.352727
C19	H44	1.078153
C20	H45	1.079277
C21	C22	1.484380
C22	H47	1.091216
C22	C23	1.512500
C22	H46	1.092226
C23	C24	1.393984
C23	C25	1.390057
C24	H48	1.084172
C24	C26	1.386661
C25	H49	1.083659
C25	C27	1.390708
C26	H50	1.082575
C26	C28	1.390342
C27	H51	1.082494
C27	C28	1.387167
C28	H52	1.082362

Solvation input


CPCM Dielectric	-0.04138396Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1590.09492971	Eh
Nuclear Repulsion	2889.54337176	Eh
Electronic Energy	-4479.63830147	Eh
One Electron Energy	-7919.21399664	Eh
Two Electron Energy	3439.57569517	Eh
Potential Energy	-3174.31429143	Eh
Kinetic Energy	1584.21936172	Eh
Virial Ratio	2.00370881
Dispersion correction	-0.033290134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.16707	-11.15924	0.00783
y	-1.88155	1.62720	-0.25435
z	-15.39417	13.34230	-2.05187
μ [Debye]			5.25540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09492971	Eh
Final Single Point Energy	-1590.12821984
CPCM Dielectric	-0.04138396	Eh
Nuclear Repulsion	2889.54337176	Eh
Dispersion correction	-0.033290134	Eh

Report data

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