Propargite_CONF134_octanol

Title:	Propargite_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/342948
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H26O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Propargite_CONF134_octanol
S	2.629074	1.537749	-1.733696
O	0.718007	-2.141117	0.406117
O	3.037419	0.520612	-0.553402
O	1.952894	2.761415	-0.854288
O	1.546536	0.944421	-2.524563
C	1.795014	-1.546857	-0.309585
C	2.053719	-0.148566	0.273961
C	3.000275	-2.460060	-0.152897
C	2.609425	-0.205595	1.686022
C	3.525776	-2.514646	1.277535
C	3.826815	-1.116806	1.806515
C	-4.584870	-0.038084	0.285798
C	-0.530601	-1.618741	0.295987
C	-3.168353	-0.600905	0.256453
C	-0.977482	-0.857292	-0.775098
C	-1.413180	-1.891589	1.339565
C	-2.276341	-0.359312	-0.780993
C	-2.703026	-1.393470	1.310687
C	-4.882304	0.837880	-0.930130
C	-5.593135	-1.192528	0.307978
C	-4.765587	0.817603	1.545835
C	0.551832	3.052354	-0.914881
C	-0.134782	2.652255	0.303783
C	-0.722484	2.317321	1.296600
H	1.549254	-1.471492	-1.372984
H	1.126979	0.430150	0.282428
H	2.739018	-3.457340	-0.514855
H	3.785503	-2.092608	-0.818928
H	1.812514	-0.566939	2.341783
H	2.838710	0.808895	2.019920
H	2.797174	-3.006727	1.928197
H	4.427381	-3.130199	1.308240
H	4.670711	-0.689283	1.256893
H	4.137948	-1.167436	2.852108
H	-0.333696	-0.616905	-1.609638
H	-1.079059	-2.490493	2.178529
H	-2.570976	0.241613	-1.630675
H	-3.355431	-1.624598	2.144413
H	-5.899753	1.227676	-0.864085
H	-4.809625	0.283374	-1.867818
H	-4.210476	1.696446	-0.993684
H	-5.458987	-1.837275	1.178213
H	-5.501296	-1.816251	-0.583582
H	-6.615729	-0.809076	0.340311
H	-4.057464	1.649358	1.564136
H	-4.622128	0.240151	2.460549
H	-5.772732	1.239040	1.582619
H	0.469544	4.131176	-1.055335
H	0.077344	2.577916	-1.777528
H	-1.229734	2.018711	2.186948

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	O4	1.651647
S1	O5	1.466082
S1	O3	1.610716
O2	C6	1.423137
O2	C13	1.357950
O3	C7	1.449136
O4	C22	1.432233
C6	H25	1.094027
C6	C8	1.520245
C6	C7	1.537099
C7	C9	1.518545
C7	H26	1.092626
C8	H27	1.092628
C8	H28	1.093253
C8	C10	1.524883
C9	H29	1.093462
C9	H30	1.092360
C9	C11	1.525406
C10	C11	1.524599
C10	H31	1.093785
C10	H32	1.092126
C11	H33	1.094084
C11	H34	1.092077
C12	C19	1.527829
C12	C21	1.533803
C12	C20	1.532916
C12	C14	1.524516
C13	C15	1.388067
C13	C16	1.393717
C14	C17	1.389369
C14	C18	1.398606
C15	C17	1.391062
C15	H35	1.081066
C16	C18	1.382989
C16	H36	1.083597
C17	H37	1.081610
C18	H38	1.083583
C19	H39	1.091561
C19	H40	1.091796
C19	H41	1.092029
C20	H44	1.092602
C20	H43	1.091945
C20	H42	1.091331
C21	H46	1.091207
C21	H47	1.092384
C21	H45	1.092515
C22	C23	1.454875
C22	H48	1.091034
C22	H49	1.092882
C23	C24	1.201358
C24	H50	1.067328

Solvation input


CPCM Dielectric	-0.02100570Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1438.81093223	Eh
Nuclear Repulsion	2406.62876772	Eh
Electronic Energy	-3845.43969996	Eh
One Electron Energy	-6752.00422818	Eh
Two Electron Energy	2906.56452823	Eh
Potential Energy	-2872.02360170	Eh
Kinetic Energy	1433.21266947	Eh
Virial Ratio	2.00390609
Dispersion correction	-0.030857767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.65929	23.28969	-0.36960
y	-7.67358	8.21714	0.54356
z	11.88417	-11.18619	0.69798
μ [Debye]			2.43699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1438.81093223	Eh
Final Single Point Energy	-1438.84179
CPCM Dielectric	-0.0210057	Eh
Nuclear Repulsion	2406.62876772	Eh
Dispersion correction	-0.030857767	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License