pyrimisulfan_CONF55_gas

Title:	pyrimisulfan_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429235
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_gas
S	-1.622763	-0.351268	-2.096785
F	-1.384253	-2.918915	-1.703205
F	-2.626600	-2.319094	-3.391301
O	1.341795	3.255138	-0.289233
O	-3.049999	-1.699011	0.790085
O	-0.562530	-0.369920	-3.080890
O	-2.743673	0.557664	-2.174319
O	4.927500	1.324803	2.047297
O	2.710541	-2.373162	0.325997
N	-0.954803	-0.246404	-0.595849
N	2.958041	1.594936	0.909885
N	1.818214	-0.281001	0.070308
C	-0.386254	1.801288	0.565557
C	-1.296379	0.761269	0.344001
C	0.885237	1.944090	-0.268315
C	-2.475871	0.682024	1.090766
C	-0.656647	2.749017	1.542805
C	-2.717610	1.651723	2.055168
C	-3.524955	-0.385051	0.888229
C	-1.820184	2.678454	2.285804
C	1.959807	1.017141	0.274289
C	-2.325177	-2.049719	-2.113972
C	3.910368	0.799649	1.389381
C	2.781599	-1.072867	0.530532
C	3.879699	-0.575335	1.219642
C	-2.312555	-2.133079	1.899267
C	4.964029	2.729934	2.239432
C	1.596908	-2.891931	-0.390028
H	0.666900	1.626550	-1.295516
H	0.034216	3.564697	1.699112
H	0.033598	-0.517970	-0.573023
H	-3.626961	1.593497	2.641201
H	-4.077122	-0.187211	-0.033447
H	-4.250054	-0.305503	1.711022
H	-2.029081	3.422847	3.042397
H	-3.207924	-2.125376	-1.483689
H	2.150591	3.281780	0.240601
H	4.661237	-1.218823	1.594599
H	-2.086460	-3.187719	1.748084
H	-1.369241	-1.589002	2.017355
H	-2.878923	-2.031881	2.833575
H	4.095977	3.085551	2.795540
H	5.019544	3.267221	1.291991
H	5.864832	2.923607	2.815271
H	0.667516	-2.754703	0.163710
H	1.790531	-3.954770	-0.503605
H	1.496884	-2.436358	-1.375750

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	1.646200
S1	O7	1.445202
S1	C22	1.838047
S1	O6	1.446687
F2	C22	1.345202
F3	C22	1.339772
O4	H37	0.967256
O4	C15	1.388427
O5	C26	1.400901
O5	C19	1.400609
O8	C27	1.418677
O8	C23	1.320302
O9	C24	1.318200
O9	C28	1.421967
N10	C14	1.419647
N10	H31	1.025283
N11	C21	1.316928
N11	C23	1.330160
N12	C21	1.321677
N12	C24	1.329274
C13	C15	1.527228
C13	C17	1.387918
C13	C14	1.399662
C14	C16	1.398263
C15	C21	1.519327
C15	H29	1.097107
C16	C18	1.388821
C16	C19	1.510049
C17	C20	1.382333
C17	H30	1.080304
C18	C20	1.383019
C18	H32	1.083395
C19	H33	1.092481
C19	H34	1.099584
C20	H35	1.081754
C22	H36	1.087301
C23	C25	1.385761
C24	C25	1.388609
C25	H38	1.079570
C26	H40	1.095356
C26	H39	1.089147
C26	H41	1.097244
C27	H43	1.090598
C27	H44	1.086529
C27	H42	1.090520
C28	H45	1.090517
C28	H46	1.086286
C28	H47	1.090504

Total SCF energy

	Value	Units
Total Energy	-1834.76186299	Eh
Nuclear Repulsion	3192.59557306	Eh
Electronic Energy	-5027.35743605	Eh
One Electron Energy	-8869.91181890	Eh
Two Electron Energy	3842.55438285	Eh
Potential Energy	-3663.04505509	Eh
Kinetic Energy	1828.28319210	Eh
Virial Ratio	2.00354358
Dispersion correction	-0.029902863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.60284	-5.55368	1.04916
y	6.78815	-7.14098	-0.35283
z	23.43540	-20.83832	2.59708
μ [Debye]			7.17581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.76186299	Eh
Final Single Point Energy	-1834.79176585
Nuclear Repulsion	3192.59557306	Eh
Dispersion correction	-0.029902863	Eh

Report data

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