pyrazosulfuron_CONF58_water

Title:	pyrazosulfuron_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426427
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_CONF58_water
S	1.285997	-2.029521	0.837734
O	0.844476	-1.868515	2.204217
O	1.735275	-3.326754	0.387418
O	1.942172	2.518208	1.736740
O	0.357456	0.953218	1.523590
O	1.154353	-1.688328	-2.055037
O	-4.704181	1.650387	-2.828638
O	-3.728088	0.134301	1.446796
N	3.750034	-1.141382	-0.042374
N	0.019953	-1.523359	-0.096569
N	4.527770	-0.069636	-0.099915
N	-0.892300	-0.737906	-2.083731
N	-2.798736	0.440380	-2.464539
N	-2.301280	-0.315321	-0.284576
C	2.556914	-0.851252	0.508603
C	2.573274	0.498877	0.832649
C	3.840857	0.923735	0.423568
C	4.264452	-2.392462	-0.574059
C	1.501517	1.319897	1.399076
C	0.160069	-1.343380	-1.449105
C	0.987854	3.457758	2.268269
C	-2.049492	-0.182201	-1.574507
C	1.734091	4.713603	2.635018
C	-3.909106	0.996345	-1.999140
C	-3.421721	0.241997	0.165803
C	-4.288043	0.932362	-0.663713
C	-4.342491	1.747449	-4.204744
C	-2.845258	-0.575085	2.315271
H	4.267230	1.912134	0.478509
H	-0.794432	-1.085260	0.360059
H	5.233336	-2.170277	-1.006224
H	3.610765	-2.779225	-1.348251
H	4.389648	-3.129750	0.212994
H	0.498446	3.025416	3.142378
H	0.224010	3.660294	1.515437
H	2.220442	5.163814	1.769637
H	1.025864	5.439506	3.033634
H	2.485473	4.526103	3.401917
H	-5.195637	1.389593	-0.297888
H	-4.301705	0.768052	-4.680328
H	-5.125873	2.338211	-4.670925
H	-3.386805	2.253514	-4.336369
H	-2.707007	-1.608143	1.996011
H	-1.879793	-0.077056	2.394775
H	-3.326315	-0.569672	3.289288
H	-0.758001	-0.614129	-3.078702

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	1.764051
S1	N10	1.652873
S1	O2	1.445040
S1	O3	1.444801
O4	C21	1.440833
O4	C19	1.320660
O5	C19	1.207822
O6	C20	1.214390
O7	C27	1.426152
O7	C24	1.322113
O8	C28	1.427188
O8	C25	1.321515
N9	C18	1.453450
N9	C15	1.345840
N9	N11	1.325452
N10	C20	1.371634
N10	H30	1.031340
N11	C17	1.316309
N12	C22	1.381018
N12	C20	1.369974
N12	H46	1.011595
N13	C24	1.326128
N13	C22	1.319519
N14	C25	1.329975
N14	C22	1.321000
C15	C16	1.388568
C16	C19	1.464096
C16	C17	1.398077
C17	H29	1.077843
C18	H33	1.085689
C18	H32	1.084558
C18	H31	1.083914
C21	C23	1.506161
C21	H35	1.091437
C21	H34	1.091103
C23	H36	1.090005
C23	H38	1.089892
C23	H37	1.089686
C24	C26	1.389623
C25	C26	1.383913
C26	H39	1.080100
C27	H40	1.089524
C27	H42	1.089386
C27	H41	1.086283
C28	H43	1.090068
C28	H44	1.089255
C28	H45	1.086349

Solvation input


CPCM Dielectric	-0.04277643Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1797.80218378	Eh
Nuclear Repulsion	3076.64706703	Eh
Electronic Energy	-4874.44925081	Eh
One Electron Energy	-8582.68639308	Eh
Two Electron Energy	3708.23714227	Eh
Potential Energy	-3589.15574431	Eh
Kinetic Energy	1791.35356052	Eh
Virial Ratio	2.00359986
Dispersion correction	-0.025201704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.06408	1.75827	-1.30580
y	17.54235	-14.94093	2.60142
z	2.12144	-2.91655	-0.79510
μ [Debye]			7.66963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80218378	Eh
Final Single Point Energy	-1797.82738549
CPCM Dielectric	-0.04277643	Eh
Nuclear Repulsion	3076.64706703	Eh
Dispersion correction	-0.025201704	Eh

Report data

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