pyrimisulfan_CONF55_octanol

Title:	pyrimisulfan_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429230
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_CONF55_octanol
S	-1.611789	-0.341034	-2.129849
F	-1.484668	-2.899146	-1.679452
F	-2.602824	-2.288024	-3.447523
O	1.344253	3.277395	-0.335943
O	-2.936974	-1.732191	0.791165
O	-0.555704	-0.414465	-3.124436
O	-2.698494	0.611519	-2.254654
O	4.903690	1.311959	2.055753
O	2.636472	-2.369954	0.368683
N	-0.942414	-0.209680	-0.651695
N	2.949454	1.604403	0.896277
N	1.787374	-0.263382	0.066028
C	-0.387569	1.822710	0.534085
C	-1.293663	0.780034	0.306369
C	0.885458	1.962971	-0.295411
C	-2.459369	0.667310	1.069216
C	-0.654653	2.749378	1.533727
C	-2.703699	1.621884	2.050030
C	-3.471372	-0.438541	0.888504
C	-1.813106	2.655057	2.285184
C	1.952455	1.034242	0.257318
C	-2.376756	-2.013524	-2.151331
C	3.884723	0.798191	1.393658
C	2.731198	-1.066485	0.548360
C	3.832158	-0.578365	1.238206
C	-2.168866	-2.126790	1.901148
C	4.961736	2.722614	2.249735
C	1.495506	-2.891195	-0.309395
H	0.672986	1.646422	-1.322844
H	0.038556	3.557758	1.722064
H	0.038796	-0.519400	-0.600784
H	-3.600349	1.538703	2.652270
H	-4.051902	-0.275378	-0.023553
H	-4.184723	-0.382319	1.721347
H	-2.016868	3.380546	3.061886
H	-3.306866	-2.054295	-1.588786
H	2.079759	3.353404	0.290916
H	4.598095	-1.231612	1.631819
H	-1.917721	-3.178966	1.769234
H	-1.236523	-1.560212	1.997293
H	-2.724261	-2.022165	2.841156
H	4.097638	3.089892	2.804149
H	5.037833	3.258128	1.302985
H	5.861424	2.900800	2.833233
H	0.583170	-2.713114	0.260864
H	1.661860	-3.962817	-0.384869
H	1.396139	-2.474833	-1.312274

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	1.627961
S1	O7	1.450469
S1	C22	1.839255
S1	O6	1.452553
F2	C22	1.342690
F3	C22	1.344087
O4	H37	0.969381
O4	C15	1.392784
O5	C26	1.406329
O5	C19	1.403063
O8	C27	1.425113
O8	C23	1.319326
O9	C24	1.319200
O9	C28	1.425933
N10	C14	1.421547
N10	H31	1.030190
N11	C21	1.314290
N11	C23	1.331200
N12	C21	1.321995
N12	C24	1.329820
C13	C15	1.525888
C13	C14	1.400012
C13	C17	1.389004
C14	C16	1.397681
C15	C21	1.518726
C15	H29	1.095886
C16	C18	1.390289
C16	C19	1.509872
C17	C20	1.384051
C17	H30	1.081429
C18	H32	1.083325
C18	C20	1.384160
C19	H34	1.098025
C19	H33	1.093382
C20	H35	1.082183
C22	H36	1.087761
C23	C25	1.386303
C24	C25	1.387898
C25	H38	1.080890
C26	H40	1.095225
C26	H39	1.089747
C26	H41	1.096825
C27	H43	1.090368
C27	H44	1.087041
C27	H42	1.090382
C28	H45	1.090534
C28	H46	1.087080
C28	H47	1.090412

Solvation input


CPCM Dielectric	-0.03703649Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1834.78473018	Eh
Nuclear Repulsion	3197.39036068	Eh
Electronic Energy	-5032.17509086	Eh
One Electron Energy	-8879.96476411	Eh
Two Electron Energy	3847.78967325	Eh
Potential Energy	-3662.98434490	Eh
Kinetic Energy	1828.19961471	Eh
Virial Ratio	2.00360197
Dispersion correction	-0.030164160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.77438	-5.81076	0.96362
y	6.57212	-7.12069	-0.54857
z	23.95875	-20.26417	3.69458
μ [Debye]			9.80470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.78473018	Eh
Final Single Point Energy	-1834.81489434
CPCM Dielectric	-0.03703649	Eh
Nuclear Repulsion	3197.39036068	Eh
Dispersion correction	-0.030164160	Eh

Report data

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