Propargite_CONF129_octanol

Title:	Propargite_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/342950
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_CONF129_octanol
S	2.490273	1.732381	-1.151693
O	0.715525	-0.402958	1.144740
O	2.940660	1.107918	0.268896
O	0.849932	1.673999	-1.010180
O	2.711318	0.777736	-2.236987
C	1.731308	-1.073072	0.416007
C	3.021619	-0.295051	0.633762
C	1.904397	-2.500444	0.933579
C	4.212406	-0.979758	-0.023452
C	3.094266	-3.200261	0.290015
C	4.369729	-2.399286	0.510400
C	-4.869170	-0.811837	0.072951
C	-0.586885	-0.583193	0.831484
C	-3.366288	-0.758002	0.324455
C	-1.507824	0.042118	1.673471
C	-1.062186	-1.308591	-0.252422
C	-2.862356	-0.046038	1.418133
C	-2.432612	-1.384475	-0.490601
C	-5.217130	-1.637355	-1.164592
C	-5.570568	-1.439442	1.283235
C	-5.398828	0.612714	-0.134530
C	0.260360	2.605289	-0.101810
C	0.481615	3.988335	-0.507348
C	0.662710	5.131677	-0.826100
H	1.498154	-1.096179	-0.654066
H	3.203886	-0.235610	1.711249
H	2.045590	-2.461776	2.018735
H	0.986664	-3.065522	0.755466
H	5.112180	-0.393238	0.174017
H	4.082304	-1.018042	-1.106038
H	3.194904	-4.204506	0.706624
H	2.917300	-3.324286	-0.783135
H	5.216906	-2.880093	0.017485
H	4.604646	-2.370914	1.579293
H	-1.151953	0.605721	2.527746
H	-0.396350	-1.823898	-0.931465
H	-3.540132	0.460553	2.095126
H	-2.753065	-1.957384	-1.350388
H	-4.773772	-1.226361	-2.073834
H	-6.299070	-1.647410	-1.309500
H	-4.893743	-2.676187	-1.072563
H	-6.650784	-1.476529	1.123820
H	-5.397575	-0.871617	2.198967
H	-5.225889	-2.460920	1.456642
H	-6.476419	0.599752	-0.314054
H	-4.925238	1.090857	-0.994515
H	-5.222070	1.247295	0.735389
H	-0.806372	2.379701	-0.105570
H	0.619945	2.451318	0.919109
H	0.832452	6.146819	-1.108963

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	1.647469
S1	O5	1.462214
S1	O3	1.615820
O2	C6	1.418422
O2	C13	1.351623
O3	C7	1.451897
O4	C22	1.428297
C6	H25	1.095423
C6	C8	1.528146
C6	C7	1.522379
C7	C9	1.522737
C7	H26	1.094410
C8	H27	1.094986
C8	H28	1.092370
C8	C10	1.523058
C9	H29	1.092059
C9	C11	1.524732
C9	H30	1.091047
C10	C11	1.522149
C10	H32	1.094692
C10	H31	1.091879
C11	H34	1.094771
C11	H33	1.091719
C12	C14	1.524732
C12	C21	1.533927
C12	C20	1.533178
C12	C19	1.527766
C13	C15	1.395738
C13	C16	1.388152
C14	C17	1.398918
C14	C18	1.388717
C15	H35	1.083549
C15	C17	1.381205
C16	C18	1.393038
C16	H36	1.081655
C17	H37	1.083667
C18	H38	1.081734
C19	H39	1.091881
C19	H40	1.091647
C19	H41	1.091888
C20	H43	1.091291
C20	H42	1.092545
C20	H44	1.091921
C21	H47	1.091190
C21	H46	1.092008
C21	H45	1.092520
C22	C23	1.458160
C22	H48	1.090331
C22	H49	1.093290
C23	C24	1.200679
C24	H50	1.067397

Solvation input


CPCM Dielectric	-0.02583039Eh
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	-1438.81055302	Eh
Nuclear Repulsion	2359.27817286	Eh
Electronic Energy	-3798.08872588	Eh
One Electron Energy	-6657.27206060	Eh
Two Electron Energy	2859.18333472	Eh
Potential Energy	-2872.02897055	Eh
Kinetic Energy	1433.21841753	Eh
Virial Ratio	2.00390180
Dispersion correction	-0.027944539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.58317	23.37715	-0.20603
y	-19.88015	19.36255	-0.51760
z	5.92807	-4.70615	1.22193
μ [Debye]			3.41346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1438.81055302	Eh
Final Single Point Energy	-1438.83849756
CPCM Dielectric	-0.02583039	Eh
Nuclear Repulsion	2359.27817286	Eh
Dispersion correction	-0.027944539	Eh

Report data

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