Kadethrin_CONF138_water

Title:	Kadethrin_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418286
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_CONF138_water
S	-1.416680	-2.679505	0.141677
O	2.596986	2.340623	0.097212
O	2.254342	0.548749	1.391338
O	0.680837	-3.703412	1.330272
O	-1.470641	2.427096	-0.912450
C	4.654764	-0.639458	-0.270334
C	3.389285	-1.128464	-0.876751
C	3.560302	0.362908	-0.610801
C	4.981178	-0.964046	1.165573
C	5.876283	-0.576353	-1.154109
C	2.443855	-1.985205	-0.130569
C	2.747845	1.048562	0.406914
C	1.117127	-1.963812	-0.275434
C	0.309023	-1.007116	-1.090746
C	0.288020	-2.901245	0.511312
C	-1.108168	-1.562081	-1.258808
C	1.663170	3.103557	0.867059
C	0.269406	2.846072	0.402307
C	-0.924029	2.834197	1.193046
C	-0.126595	2.592652	-0.866936
C	-1.949769	2.580983	0.345370
C	-3.417238	2.447841	0.538722
C	-3.930784	1.082417	0.150729
C	-3.991676	0.058534	1.091734
C	-4.326099	0.815649	-1.157682
C	-4.443167	-1.204592	0.735576
C	-4.771524	-0.449063	-1.518282
C	-4.831092	-1.463818	-0.572083
H	3.423976	-1.356920	-1.939754
H	3.754072	0.962124	-1.492224
H	4.111817	-1.058628	1.810788
H	5.523811	-1.909877	1.209162
H	5.629128	-0.195873	1.590320
H	5.619252	-0.344015	-2.187936
H	6.574898	0.184156	-0.801675
H	6.397370	-1.535371	-1.146828
H	2.875623	-2.715563	0.547345
H	0.756309	-0.813639	-2.065893
H	0.256683	-0.049159	-0.568062
H	-1.216773	-2.128084	-2.181992
H	-1.856993	-0.772895	-1.248193
H	1.764810	2.901283	1.933664
H	1.949388	4.142134	0.703870
H	-1.001276	2.993177	2.257259
H	0.402294	2.496069	-1.801973
H	-3.631674	2.647368	1.589226
H	-3.936914	3.215805	-0.041482
H	-3.689104	0.253033	2.114076
H	-4.293465	1.604582	-1.899839
H	-4.489737	-1.988194	1.480490
H	-5.074123	-0.641420	-2.539614
H	-5.181302	-2.449284	-0.850413

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	1.758352
S1	C16	1.818014
O2	C12	1.337197
O2	C17	1.430645
O3	C12	1.209318
O4	C15	1.211806
O5	C21	1.354753
O5	C20	1.354969
C6	C10	1.509023
C6	C7	1.486037
C6	C9	1.507890
C6	C8	1.522663
C7	C11	1.478050
C7	H29	1.087829
C7	C8	1.524522
C8	C12	1.471717
C8	H30	1.083288
C9	H31	1.086755
C9	H32	1.091305
C9	H33	1.091027
C10	H35	1.091168
C10	H34	1.090341
C10	H36	1.091467
C11	H37	1.086008
C11	C13	1.334785
C13	C14	1.494334
C13	C15	1.478231
C14	H38	1.090142
C14	C16	1.531229
C14	H39	1.092529
C16	H41	1.087964
C16	H40	1.088312
C17	H43	1.089584
C17	H42	1.090363
C17	C18	1.491600
C18	C19	1.431676
C18	C20	1.353520
C19	C21	1.354553
C19	H44	1.078791
C20	H45	1.078585
C21	C22	1.486128
C22	H46	1.090574
C22	C23	1.509520
C22	H47	1.093832
C23	C25	1.392616
C23	C24	1.391954
C24	H48	1.083773
C24	C26	1.387869
C25	H49	1.083641
C25	C27	1.388500
C26	C28	1.388401
C26	H50	1.082173
C27	C28	1.388729
C27	H51	1.082445
C28	H52	1.082247

Solvation input


CPCM Dielectric	-0.04540220Eh
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	-1590.09344755	Eh
Nuclear Repulsion	2837.40290432	Eh
Electronic Energy	-4427.49635187	Eh
One Electron Energy	-7815.84366797	Eh
Two Electron Energy	3388.34731610	Eh
Potential Energy	-3174.30992576	Eh
Kinetic Energy	1584.21647821	Eh
Virial Ratio	2.00370970
Dispersion correction	-0.031553554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.63027	-12.97802	0.65226
y	3.86679	-1.32103	2.54576
z	-5.21785	2.86896	-2.34889
μ [Debye]			8.95912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09344755	Eh
Final Single Point Energy	-1590.1250011
CPCM Dielectric	-0.0454022	Eh
Nuclear Repulsion	2837.40290432	Eh
Dispersion correction	-0.031553554	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License