Kadethrin_CONF75_water

Title:	Kadethrin_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411421
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_CONF75_water
S	-1.614914	-2.738279	1.297493
O	2.391172	2.550911	-0.678800
O	3.347572	1.429444	1.000103
O	0.264399	-1.439199	2.585577
O	-1.071113	1.565032	1.678562
C	4.071662	-0.772746	-1.035538
C	2.567888	-0.872903	-1.036790
C	3.279434	0.485549	-1.209481
C	4.879280	-1.075251	0.203628
C	4.752195	-1.261192	-2.293844
C	1.795716	-1.141363	0.176294
C	3.048415	1.508859	-0.168581
C	0.557587	-1.650032	0.201471
C	-0.315685	-2.049434	-0.946019
C	-0.114109	-1.836655	1.504875
C	-1.268439	-3.130324	-0.443837
C	1.742350	3.437484	0.254736
C	0.445224	2.841287	0.678934
C	-0.826175	3.045521	0.053796
C	0.229376	1.931008	1.659883
C	-1.712805	2.252483	0.698227
C	-3.166856	2.013098	0.514717
C	-3.483177	0.798273	-0.327943
C	-3.039929	0.723491	-1.646975
C	-4.246096	-0.245826	0.181361
C	-3.363146	-0.365659	-2.442302
C	-4.571023	-1.339873	-0.611994
C	-4.134233	-1.401610	-1.926951
H	2.119283	-1.228123	-1.957221
H	3.215336	0.872317	-2.220207
H	4.388850	-0.835838	1.140510
H	5.118362	-2.138717	0.221356
H	5.823177	-0.529954	0.178403
H	4.915397	-2.338920	-2.245732
H	4.162889	-1.051089	-3.186837
H	5.724804	-0.781100	-2.414927
H	2.254620	-0.914763	1.131654
H	0.249714	-2.418663	-1.800756
H	-0.894487	-1.186116	-1.285807
H	-0.816141	-4.119416	-0.493172
H	-2.204774	-3.146104	-0.995908
H	2.394784	3.660232	1.097641
H	1.580098	4.359932	-0.298225
H	-1.044261	3.710339	-0.767614
H	0.869918	1.481486	2.401728
H	-3.654995	1.922613	1.487755
H	-3.587746	2.900148	0.037212
H	-2.440142	1.527518	-2.058159
H	-4.594415	-0.203515	1.206462
H	-3.014050	-0.406343	-3.466129
H	-5.165526	-2.144923	-0.199506
H	-4.388616	-2.251396	-2.547124

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	1.818234
S1	C15	1.763051
O2	C12	1.333478
O2	C17	1.441690
O3	C12	1.208976
O4	C15	1.212088
O5	C21	1.358460
O5	C20	1.351132
C6	C8	1.497060
C6	C7	1.507106
C6	C10	1.511634
C6	C9	1.509731
C7	C11	1.462837
C7	H29	1.083799
C7	C8	1.543215
C8	H30	1.084096
C8	C12	1.477838
C9	H31	1.084245
C9	H32	1.090153
C9	H33	1.090379
C10	H36	1.091383
C10	H35	1.090349
C10	H34	1.091076
C11	C13	1.338784
C11	H37	1.083814
C13	C14	1.496282
C13	C15	1.478129
C14	H38	1.089303
C14	C16	1.525860
C14	H39	1.093520
C16	H40	1.088720
C16	H41	1.087085
C17	H42	1.088933
C17	C18	1.489272
C17	H43	1.087659
C18	C20	1.355529
C18	C19	1.431420
C19	H44	1.079008
C19	C21	1.352891
C20	H45	1.078285
C21	C22	1.485007
C22	H46	1.092369
C22	C23	1.511931
C22	H47	1.091795
C23	C25	1.389812
C23	C24	1.393523
C24	H48	1.084102
C24	C26	1.386817
C25	H49	1.083489
C25	C27	1.389938
C26	H50	1.082472
C26	C28	1.390452
C27	H51	1.082444
C27	C28	1.386978
C28	H52	1.082341

Solvation input


CPCM Dielectric	-0.04437029Eh
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	-1590.09501019	Eh
Nuclear Repulsion	2879.97067362	Eh
Electronic Energy	-4470.06568381	Eh
One Electron Energy	-7901.44656022	Eh
Two Electron Energy	3431.38087641	Eh
Potential Energy	-3174.31572702	Eh
Kinetic Energy	1584.22071683	Eh
Virial Ratio	2.00370800
Dispersion correction	-0.032351630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.23878	-10.52727	-0.28849
y	-4.53100	4.43004	-0.10097
z	-16.07367	12.26856	-3.80511
μ [Debye]			9.70297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09501019	Eh
Final Single Point Energy	-1590.12736182
CPCM Dielectric	-0.04437029	Eh
Nuclear Repulsion	2879.97067362	Eh
Dispersion correction	-0.032351630	Eh

Report data

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