Kadethrin_CONF84_water

Title:	Kadethrin_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460948
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_CONF84_water
S	-1.132323	-3.025056	-0.298419
O	2.525997	2.486559	-0.820917
O	2.696263	1.783291	1.292567
O	0.036300	-2.079482	1.854440
O	-1.234888	0.617837	-0.587544
C	4.743108	-0.326362	0.260110
C	3.477551	-0.769069	-0.430832
C	3.937014	0.702309	-0.466926
C	4.869431	-0.371054	1.763353
C	6.026235	-0.717585	-0.437399
C	2.276216	-1.152789	0.312475
C	3.023640	1.696483	0.132821
C	1.267395	-1.865421	-0.205104
C	1.130089	-2.386930	-1.601762
C	0.130058	-2.240167	0.657456
C	-0.357746	-2.590038	-1.884676
C	1.334371	3.222739	-0.501995
C	0.193496	2.286576	-0.282769
C	-0.630890	2.158023	0.879990
C	-0.222179	1.321075	-1.136801
C	-1.480710	1.130903	0.641943
C	-2.575806	0.513121	1.432026
C	-3.889183	0.531328	0.690177
C	-4.596207	1.721740	0.537262
C	-4.398139	-0.629953	0.120016
C	-5.790680	1.748147	-0.167472
C	-5.595357	-0.607416	-0.585011
C	-6.294325	0.581989	-0.731737
H	3.608846	-1.272698	-1.381434
H	4.318139	1.001334	-1.436654
H	5.670207	0.295675	2.086607
H	3.973205	-0.088191	2.305959
H	5.139582	-1.381759	2.072740
H	5.921316	-0.706109	-1.522875
H	6.832021	-0.031060	-0.172535
H	6.331979	-1.722218	-0.141427
H	2.197170	-0.855973	1.352013
H	1.652488	-3.342562	-1.692988
H	1.557216	-1.710448	-2.341416
H	-0.535224	-3.390862	-2.598236
H	-0.825786	-1.682123	-2.260732
H	1.487841	3.868298	0.363432
H	1.173002	3.861819	-1.368087
H	-0.590970	2.759940	1.774321
H	0.102428	1.020727	-2.121077
H	-2.317857	-0.516311	1.695514
H	-2.658233	1.064772	2.369901
H	-4.207838	2.634892	0.973599
H	-3.854557	-1.561000	0.230095
H	-6.330175	2.680116	-0.276959
H	-5.979782	-1.520635	-1.020815
H	-7.226245	0.602099	-1.281535

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	1.818082
S1	C15	1.767301
O2	C12	1.334723
O2	C17	1.436539
O3	C12	1.208190
O4	C15	1.211355
O5	C20	1.349743
O5	C21	1.354734
C6	C9	1.509203
C6	C8	1.495504
C6	C7	1.508319
C6	C10	1.511949
C7	C11	1.463883
C7	H29	1.083755
C7	C8	1.541870
C8	C12	1.477271
C8	H30	1.083995
C9	H32	1.085198
C9	H31	1.090992
C9	H33	1.090975
C10	H34	1.090595
C10	H36	1.091039
C10	H35	1.091220
C11	H37	1.083968
C11	C13	1.339198
C13	C14	1.497157
C13	C15	1.475798
C14	H39	1.089566
C14	H38	1.092911
C14	C16	1.528053
C16	H41	1.088480
C16	H40	1.087192
C17	C18	1.491998
C17	H43	1.088383
C17	H42	1.090534
C18	C20	1.354381
C18	C19	1.431135
C19	C21	1.354192
C19	H44	1.078761
C20	H45	1.079063
C21	C22	1.484965
C22	H46	1.093478
C22	C23	1.508519
C22	H47	1.091202
C23	C25	1.390213
C23	C24	1.392963
C24	H48	1.084005
C24	C26	1.387124
C25	H49	1.083719
C25	C27	1.389569
C26	C28	1.389956
C26	H50	1.082409
C27	C28	1.387360
C27	H51	1.082440
C28	H52	1.082200

Solvation input


CPCM Dielectric	-0.04619825Eh
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	-1590.09412631	Eh
Nuclear Repulsion	2834.83605865	Eh
Electronic Energy	-4424.93018496	Eh
One Electron Energy	-7811.28598444	Eh
Two Electron Energy	3386.35579948	Eh
Potential Energy	-3174.31603032	Eh
Kinetic Energy	1584.22190401	Eh
Virial Ratio	2.00370669
Dispersion correction	-0.030952791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.43296	-12.92729	1.50567
y	0.39290	-0.08567	0.30723
z	-4.18622	1.06504	-3.12118
μ [Debye]			8.84282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09412631	Eh
Final Single Point Energy	-1590.1250791
CPCM Dielectric	-0.04619825	Eh
Nuclear Repulsion	2834.83605865	Eh
Dispersion correction	-0.030952791	Eh

Report data

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