Propargite_CONF134_water

Title:	Propargite_CONF134_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/342945
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_water
S	2.491900	1.661815	-1.649203
O	0.733607	-2.280918	0.260096
O	2.929806	0.513693	-0.608243
O	1.928594	2.793338	-0.586528
O	1.333461	1.198811	-2.422388
C	1.810064	-1.616999	-0.402874
C	1.949844	-0.206430	0.185491
C	3.055882	-2.455111	-0.173318
C	2.427173	-0.216714	1.624852
C	3.501980	-2.465798	1.285662
C	3.689038	-1.049526	1.817819
C	-4.500072	-0.004157	0.249080
C	-0.515412	-1.737346	0.183672
C	-3.113665	-0.635913	0.189629
C	-1.022458	-1.127015	-0.954506
C	-1.315724	-1.821630	1.318969
C	-2.301797	-0.582377	-0.938492
C	-2.592099	-1.286194	1.311015
C	-4.874044	0.687720	-1.059989
C	-5.545636	-1.084719	0.542520
C	-4.527732	1.043769	1.367633
C	0.550217	3.183228	-0.566836
C	-0.186141	2.509207	0.491504
C	-0.779206	1.948299	1.373877
H	1.611197	-1.550909	-1.477583
H	0.988707	0.307981	0.131491
H	2.875810	-3.469513	-0.536647
H	3.854575	-2.047512	-0.798148
H	1.618065	-0.622673	2.238816
H	2.571914	0.812328	1.960400
H	2.769055	-2.995276	1.900740
H	4.434913	-3.026074	1.372571
H	4.532594	-0.574478	1.308596
H	3.947566	-1.075027	2.877976
H	-0.435431	-1.054079	-1.860216
H	-0.931979	-2.300814	2.211385
H	-2.649896	-0.101168	-1.842222
H	-3.181943	-1.363668	2.216402
H	-5.865350	1.134833	-0.968808
H	-4.907232	-0.008346	-1.900149
H	-4.178106	1.489552	-1.313548
H	-5.354644	-1.594743	1.487927
H	-5.565702	-1.839686	-0.245682
H	-6.542517	-0.642891	0.605824
H	-3.794629	1.833352	1.189303
H	-4.316605	0.606965	2.344892
H	-5.512454	1.512619	1.425509
H	0.550725	4.260211	-0.398443
H	0.064981	3.009812	-1.529572
H	-1.301339	1.453734	2.162189

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	1.651344
S1	O3	1.610448
S1	O5	1.467709
O2	C6	1.427963
O2	C13	1.364317
O3	C7	1.452211
O4	C22	1.432594
C6	H25	1.094950
C6	C8	1.518944
C6	C7	1.534737
C7	C9	1.516479
C7	H26	1.091476
C8	C10	1.525693
C8	H27	1.092449
C8	H28	1.092914
C9	H30	1.092003
C9	C11	1.524177
C9	H29	1.093805
C10	C11	1.524470
C10	H31	1.093548
C10	H32	1.091708
C11	H33	1.093876
C11	H34	1.091522
C12	C19	1.527158
C12	C21	1.532995
C12	C20	1.531968
C12	C14	1.524721
C13	C15	1.387461
C13	C16	1.391583
C14	C17	1.390918
C14	C18	1.397284
C15	C17	1.390538
C15	H35	1.081772
C16	C18	1.384156
C16	H36	1.083182
C17	H37	1.081417
C18	H38	1.083348
C19	H39	1.091289
C19	H40	1.091549
C19	H41	1.091584
C20	H44	1.092241
C20	H43	1.091623
C20	H42	1.091053
C21	H45	1.092100
C21	H46	1.091058
C21	H47	1.092176
C22	C23	1.454858
C22	H48	1.090068
C22	H49	1.091965
C23	C24	1.202051
C24	H50	1.067077

Solvation input


CPCM Dielectric	-0.02571736Eh
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	-1438.80086552	Eh
Nuclear Repulsion	2422.83365099	Eh
Electronic Energy	-3861.63451652	Eh
One Electron Energy	-6784.71567842	Eh
Two Electron Energy	2923.08116190	Eh
Potential Energy	-2872.03207696	Eh
Kinetic Energy	1433.23121144	Eh
Virial Ratio	2.00388608
Dispersion correction	-0.031654498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.75100	22.35201	-0.39899
y	-7.22774	7.86933	0.64159
z	11.76244	-10.93493	0.82751
μ [Debye]			2.84818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1438.80086552	Eh
Final Single Point Energy	-1438.83252002
CPCM Dielectric	-0.02571736	Eh
Nuclear Repulsion	2422.83365099	Eh
Dispersion correction	-0.031654498	Eh

Report data

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