pyrimisulfan_CONF56_water

Title:	pyrimisulfan_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429225
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H19F2N3O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pyrimisulfan_CONF56_water
S	-1.578119	-0.381107	-2.213763
F	-1.408870	-2.942813	-1.930992
F	-2.725957	-2.247034	-3.522076
O	1.411068	3.176014	-0.604629
O	-2.820005	-1.725179	1.077296
O	-0.511462	-0.454659	-3.198480
O	-2.648439	0.589885	-2.350537
O	4.860246	1.371317	2.066291
O	2.490098	-2.407633	0.775056
N	-0.954581	-0.284020	-0.711512
N	2.947472	1.589798	0.819937
N	1.746502	-0.325103	0.165252
C	-0.362920	1.816366	0.352607
C	-1.273058	0.766150	0.197698
C	0.926190	1.871968	-0.458428
C	-2.427282	0.695818	0.980966
C	-0.627187	2.809720	1.287312
C	-2.669944	1.713282	1.896024
C	-3.400950	-0.454503	0.903555
C	-1.783873	2.767123	2.046513
C	1.952136	0.980559	0.215653
C	-2.352546	-2.043281	-2.248030
C	3.837155	0.817052	1.439016
C	2.636366	-1.093678	0.785636
C	3.732315	-0.564573	1.452600
C	-2.166394	-1.883527	2.316877
C	4.977824	2.793154	2.079278
C	1.354507	-2.972891	0.121397
H	0.742571	1.472435	-1.460303
H	0.069009	3.626083	1.423217
H	0.007186	-0.639002	-0.619967
H	-3.559691	1.666173	2.511544
H	-3.907720	-0.471200	-0.063896
H	-4.181829	-0.287933	1.656553
H	-1.985532	3.546063	2.769625
H	-3.208662	-2.121509	-1.579701
H	2.090071	3.312015	0.073684
H	4.455450	-1.191548	1.954424
H	-1.883764	-2.931576	2.408175
H	-1.258702	-1.276649	2.396415
H	-2.819723	-1.627973	3.159201
H	4.131939	3.261767	2.581377
H	5.072842	3.199846	1.073010
H	5.885502	3.005604	2.637353
H	0.425746	-2.680458	0.612569
H	1.474350	-4.049508	0.205396
H	1.319537	-2.699051	-0.932808

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	N10	1.629412
S1	O7	1.451591
S1	C22	1.834048
S1	O6	1.453559
F2	C22	1.341714
F3	C22	1.343184
O4	H37	0.969355
O4	C15	1.398934
O5	C19	1.407942
O5	C26	1.410263
O8	C27	1.426749
O8	C23	1.321892
O9	C24	1.322113
O9	C28	1.427009
N10	C14	1.425113
N10	H31	1.029266
N11	C21	1.314163
N11	C23	1.331139
N12	C21	1.322716
N12	C24	1.329452
C13	C15	1.524032
C13	C17	1.389339
C13	C14	1.398321
C14	C16	1.396670
C15	C21	1.517089
C15	H29	1.094119
C16	C19	1.509059
C16	C18	1.389766
C17	C20	1.384241
C17	H30	1.081484
C18	C20	1.385045
C18	H32	1.082928
C19	H34	1.097508
C19	H33	1.092271
C20	H35	1.081806
C22	H36	1.088907
C23	C25	1.385664
C24	C25	1.387767
C25	H38	1.080671
C26	H40	1.094775
C26	H39	1.089322
C26	H41	1.096201
C27	H43	1.089496
C27	H44	1.086491
C27	H42	1.089598
C28	H45	1.090580
C28	H46	1.086518
C28	H47	1.089752

Solvation input


CPCM Dielectric	-0.04686883Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1834.78289796	Eh
Nuclear Repulsion	3187.52745671	Eh
Electronic Energy	-5022.31035468	Eh
One Electron Energy	-8860.27072633	Eh
Two Electron Energy	3837.96037165	Eh
Potential Energy	-3662.95429658	Eh
Kinetic Energy	1828.17139862	Eh
Virial Ratio	2.00361645
Dispersion correction	-0.029825840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.67269	-5.84445	0.82824
y	7.32686	-7.74971	-0.42286
z	25.55935	-21.56558	3.99378
μ [Debye]			10.42294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.78289796	Eh
Final Single Point Energy	-1834.8127238
CPCM Dielectric	-0.04686883	Eh
Nuclear Repulsion	3187.52745671	Eh
Dispersion correction	-0.029825840	Eh

Report data

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