pyrimisulfan_CONF56_gas

Title:	pyrimisulfan_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429234
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_gas
S	-1.630086	-0.367058	-2.134234
F	-1.106406	-2.895553	-1.950514
F	-2.653254	-2.355485	-3.394460
O	1.392598	3.161076	-0.518508
O	-3.063886	-1.642720	0.876196
O	-0.585778	-0.261933	-3.129207
O	-2.819575	0.452444	-2.170238
O	4.919562	1.405291	2.010239
O	2.525716	-2.402774	0.870385
N	-0.981673	-0.284290	-0.620089
N	2.971988	1.588491	0.821112
N	1.754362	-0.337795	0.242091
C	-0.367397	1.809285	0.433738
C	-1.294388	0.774412	0.274721
C	0.914294	1.863633	-0.394418
C	-2.469887	0.747932	1.030743
C	-0.619822	2.815653	1.355027
C	-2.692457	1.772995	1.941188
C	-3.529040	-0.320666	0.892396
C	-1.781289	2.801310	2.105161
C	1.953751	0.969935	0.261105
C	-2.181983	-2.112789	-2.164553
C	3.879742	0.833056	1.432242
C	2.662926	-1.091011	0.853568
C	3.773510	-0.546958	1.485767
C	-2.351523	-2.012558	2.024017
C	5.050900	2.816047	1.935413
C	1.420503	-2.988162	0.197430
H	0.709672	1.461602	-1.394009
H	0.084028	3.628327	1.463314
H	-0.004130	-0.584871	-0.569761
H	-3.597295	1.759518	2.536821
H	-4.079140	-0.176329	-0.038986
H	-4.252085	-0.186001	1.710148
H	-1.976666	3.590763	2.818475
H	-2.940171	-2.298935	-1.404918
H	2.211268	3.209113	-0.005216
H	4.510343	-1.162932	1.978893
H	-2.130872	-3.076644	1.945344
H	-1.406574	-1.467716	2.128796
H	-2.934327	-1.850641	2.939871
H	4.211787	3.327141	2.408240
H	5.137010	3.159964	0.903966
H	5.965964	3.053809	2.470715
H	0.469206	-2.673361	0.628518
H	1.533615	-4.060988	0.326412
H	1.425100	-2.752313	-0.866676

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	1.649220
S1	C22	1.831143
S1	O6	1.446237
S1	O7	1.444910
F2	C22	1.347367
F3	C22	1.339279
O4	H37	0.967469
O4	C15	1.388356
O5	C26	1.400619
O5	C19	1.401591
O8	C27	1.418831
O8	C23	1.320136
O9	C24	1.319027
O9	C28	1.420227
N10	C14	1.421030
N10	H31	1.023949
N11	C21	1.316444
N11	C23	1.329729
N12	C21	1.322980
N12	C24	1.329183
C13	C15	1.526934
C13	C17	1.387540
C13	C14	1.398414
C14	C16	1.397880
C15	C21	1.519499
C15	H29	1.096668
C16	C18	1.388957
C16	C19	1.510909
C17	C20	1.382719
C17	H30	1.080541
C18	C20	1.383671
C18	H32	1.083371
C19	H33	1.091291
C19	H34	1.099840
C20	H35	1.081769
C22	H36	1.089286
C23	C25	1.385131
C24	C25	1.388908
C25	H38	1.079593
C26	H40	1.095792
C26	H39	1.089567
C26	H41	1.097573
C27	H43	1.090677
C27	H44	1.086472
C27	H42	1.090364
C28	H45	1.090827
C28	H47	1.089939
C28	H46	1.086456

Total SCF energy

	Value	Units
Total Energy	-1834.76172839	Eh
Nuclear Repulsion	3190.15241632	Eh
Electronic Energy	-5024.91414471	Eh
One Electron Energy	-8864.95924167	Eh
Two Electron Energy	3840.04509696	Eh
Potential Energy	-3663.04869109	Eh
Kinetic Energy	1828.28696271	Eh
Virial Ratio	2.00354144
Dispersion correction	-0.029834288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.41565	-5.29436	1.12129
y	7.07671	-7.44296	-0.36626
z	24.20847	-21.57350	2.63497
μ [Debye]			7.33806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.76172839	Eh
Final Single Point Energy	-1834.79156267
Nuclear Repulsion	3190.15241632	Eh
Dispersion correction	-0.029834288	Eh

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