pyrazosulfuron_CONF55_gas

Title:	pyrazosulfuron_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426597
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
pyrazosulfuron_CONF55_gas
S	1.808007	-0.926833	-1.495739
O	2.281762	-2.195639	-1.984825
O	1.813634	0.241514	-2.338029
O	2.110714	2.735483	1.428685
O	0.723448	1.758743	-0.027520
O	0.617012	-2.764428	0.497561
O	-3.007256	1.720034	-2.028770
O	-5.720794	-0.435390	1.059270
N	3.631293	-1.346878	0.537166
N	0.237346	-1.072428	-0.976872
N	4.187168	-0.786019	1.600884
N	-1.451193	-1.870061	0.406167
N	-2.206640	-0.061011	-0.844268
N	-3.583114	-1.158982	0.727961
C	2.687125	-0.556846	-0.006177
C	2.632345	0.595496	0.764540
C	3.603840	0.382141	1.751213
C	4.070448	-2.678345	0.160707
C	1.717268	1.732574	0.650576
C	-0.131164	-1.959585	-0.000716
C	1.287938	3.904422	1.460253
C	-2.450282	-0.983482	0.070117
C	1.920104	4.885985	2.417917
C	-3.197307	0.779448	-1.126441
C	-4.562444	-0.316444	0.434124
C	-4.434038	0.699691	-0.504852
C	-1.734891	1.824123	-2.659813
C	-5.863813	-1.460438	2.029185
H	3.883789	1.033335	2.563147
H	-0.421882	-0.326273	-1.224914
H	4.782367	-2.985038	0.919263
H	4.553074	-2.670367	-0.812351
H	3.227837	-3.362015	0.141382
H	0.277513	3.638817	1.780260
H	1.210950	4.328770	0.456509
H	2.922280	5.169131	2.097683
H	1.315406	5.791450	2.462176
H	1.983663	4.477836	3.426348
H	-5.239284	1.380582	-0.733715
H	-0.941847	2.031677	-1.942235
H	-1.486036	0.920764	-3.218809
H	-1.822324	2.656000	-3.353220
H	-6.878860	-1.367197	2.406239
H	-5.726477	-2.451530	1.595429
H	-5.157994	-1.340851	2.852028
H	-1.703215	-2.535090	1.121816

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	C15	1.768766
S1	N10	1.660541
S1	O3	1.440319
S1	O2	1.439971
O4	C21	1.429817
O4	C19	1.328939
O5	C19	1.203402
O6	C20	1.206573
O7	C27	1.424065
O7	C24	1.317201
O8	C28	1.418419
O8	C25	1.321639
N9	C18	1.451683
N9	C15	1.345669
N9	N11	1.324785
N10	C20	1.369572
N10	H30	1.026087
N11	C17	1.314332
N12	C20	1.384213
N12	C22	1.377364
N12	H46	1.008926
N13	C24	1.329441
N13	C22	1.321520
N14	C25	1.324876
N14	C22	1.321691
C15	C16	1.387407
C16	C19	1.464001
C16	C17	1.401016
C17	H29	1.077804
C18	H32	1.086201
C18	H33	1.085252
C18	H31	1.084572
C21	C23	1.510040
C21	H34	1.092662
C21	H35	1.092474
C23	H38	1.089752
C23	H37	1.089718
C23	H36	1.089531
C24	C26	1.386448
C25	C26	1.389494
C26	H39	1.079079
C27	H41	1.091083
C27	H40	1.089457
C27	H42	1.086498
C28	H45	1.090666
C28	H44	1.090536
C28	H43	1.086823

Total SCF energy

	Value	Units
Total Energy	-1797.78216569	Eh
Nuclear Repulsion	3066.46511326	Eh
Electronic Energy	-4864.24727895	Eh
One Electron Energy	-8561.45894129	Eh
Two Electron Energy	3697.21166234	Eh
Potential Energy	-3589.20280996	Eh
Kinetic Energy	1791.42064427	Eh
Virial Ratio	2.00355110
Dispersion correction	-0.025067358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.62342	3.30736	-1.31607
y	13.67899	-12.71589	0.96310
z	10.13091	-8.92871	1.20219
μ [Debye]			5.14980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78216569	Eh
Final Single Point Energy	-1797.80723305
Nuclear Repulsion	3066.46511326	Eh
Dispersion correction	-0.025067358	Eh

Report data

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