Propargite_CONF137_gas

Title:	Propargite_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/342951
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_CONF137_gas
S	2.813313	1.816480	-1.447010
O	0.669907	-2.069127	0.177481
O	3.129840	0.533663	-0.529955
O	2.456346	2.897482	-0.238079
O	1.575858	1.600575	-2.196281
C	1.715916	-1.416155	-0.518293
C	2.103777	-0.138657	0.240434
C	2.878827	-2.395608	-0.580003
C	2.691888	-0.441380	1.607345
C	3.457656	-2.700444	0.798882
C	3.856363	-1.423424	1.531908
C	-4.750281	-0.300422	0.242672
C	-0.594975	-1.590576	0.144172
C	-3.302016	-0.777422	0.222793
C	-1.495362	-2.189605	1.018823
C	-1.049513	-0.576209	-0.692556
C	-2.819298	-1.787189	1.052753
C	-2.381360	-0.192243	-0.642540
C	-5.358503	-0.438639	-1.159012
C	-5.611250	-1.108325	1.213662
C	-4.792707	1.170420	0.677286
C	1.198420	3.566626	-0.220619
C	0.163765	2.837880	0.497877
C	-0.705377	2.249863	1.079707
H	1.402116	-1.159824	-1.537097
H	1.232781	0.511567	0.353775
H	2.544823	-3.311097	-1.072695
H	3.653786	-1.964984	-1.218789
H	1.894960	-0.857537	2.229160
H	2.993339	0.496277	2.078753
H	2.725143	-3.253421	1.392101
H	4.324061	-3.356473	0.691150
H	4.702698	-0.953366	1.023908
H	4.199223	-1.659737	2.541374
H	-1.148757	-2.979201	1.673318
H	-0.390153	-0.053707	-1.372762
H	-3.479011	-2.285300	1.749876
H	-2.692116	0.606604	-1.304987
H	-6.397975	-0.103879	-1.161148
H	-5.339047	-1.476722	-1.493240
H	-4.823419	0.155735	-1.900017
H	-5.262479	-1.020572	2.244167
H	-5.636802	-2.167789	0.952816
H	-6.639150	-0.743329	1.189727
H	-5.819415	1.542533	0.687197
H	-4.217447	1.811352	0.007834
H	-4.387067	1.292580	1.683524
H	1.391676	4.518843	0.275679
H	0.846070	3.789509	-1.231438
H	-1.474376	1.704937	1.574318

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	1.660574
S1	O3	1.608353
S1	O5	1.462640
O2	C6	1.415842
O2	C13	1.352792
O3	C7	1.448557
O4	C22	1.424934
C6	H25	1.096420
C6	C8	1.521676
C6	C7	1.535612
C7	C9	1.518539
C7	H26	1.092827
C8	H27	1.091982
C8	H28	1.092724
C8	C10	1.526202
C9	H29	1.093131
C9	H30	1.091924
C9	C11	1.525157
C10	H32	1.092080
C10	C11	1.525475
C10	H31	1.092826
C11	H33	1.093298
C11	H34	1.091979
C12	C19	1.534196
C12	C21	1.534296
C12	C14	1.524925
C12	C20	1.528658
C13	C15	1.390880
C13	C16	1.391280
C14	C17	1.393370
C14	C18	1.392423
C15	C17	1.384159
C15	H35	1.082571
C16	H36	1.081871
C16	C18	1.386992
C17	H37	1.081349
C18	H38	1.083311
C19	H41	1.090268
C19	H39	1.092049
C19	H40	1.090735
C20	H42	1.091459
C20	H44	1.091042
C20	H43	1.091402
C21	H47	1.091779
C21	H45	1.092106
C21	H46	1.090818
C22	C23	1.455273
C22	H48	1.091044
C22	H49	1.093427
C23	C24	1.199874
C24	H50	1.064398

Total SCF energy

	Value	Units
Total Energy	-1438.79178524	Eh
Nuclear Repulsion	2385.25554922	Eh
Electronic Energy	-3824.04733446	Eh
One Electron Energy	-6708.53752147	Eh
Two Electron Energy	2884.49018701	Eh
Potential Energy	-2872.05529139	Eh
Kinetic Energy	1433.26350615	Eh
Virial Ratio	2.00385713
Dispersion correction	-0.030092606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.98990	24.89859	-0.09131
y	-10.44097	10.73474	0.29377
z	9.61563	-9.15918	0.45645
μ [Debye]			1.39910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1438.79178524	Eh
Final Single Point Energy	-1438.82187785
Nuclear Repulsion	2385.25554922	Eh
Dispersion correction	-0.030092606	Eh

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