propyrisulfuron_CONF25_water

Title:	propyrisulfuron_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427851
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF25_water
Cl	-4.886869	-0.314296	1.552535
S	-2.026432	-1.525838	-0.216298
O	-1.824751	-1.825662	-1.617716
O	-2.833357	-2.398227	0.601230
O	-1.100526	-0.724082	2.466187
O	3.086078	-1.893589	-2.049865
O	5.624350	-0.376710	1.527853
N	-2.071035	1.180251	-0.578193
N	-0.948436	1.194287	-1.287215
N	-3.864952	1.888419	0.528838
N	-0.489281	-1.418155	0.391832
N	1.100414	-0.779347	1.957027
N	2.078595	-1.357076	-0.070157
N	3.357877	-0.576721	1.752350
C	-2.663167	0.071127	-0.030647
C	-0.545372	2.369763	-1.683915
C	0.734038	2.446617	-2.452866
C	-2.828862	2.256793	-0.215783
C	1.852331	3.123922	-1.653599
C	-1.263639	3.565155	-1.393907
C	-2.405942	3.518311	-0.661391
C	-3.757542	0.568818	0.650289
C	2.303057	2.316399	-0.447734
C	-0.228259	-0.962688	1.657922
C	2.223585	-0.912477	1.166463
C	3.182930	-1.466651	-0.802153
C	4.451061	-0.696964	1.011033
C	4.433208	-1.146271	-0.304735
C	1.793698	-2.173284	-2.583264
C	5.686599	0.097544	2.871274
H	1.041456	1.442498	-2.749114
H	0.552513	3.014250	-3.368487
H	1.531119	4.120330	-1.339114
H	2.698315	3.278972	-2.325360
H	-0.886893	4.507534	-1.766115
H	-2.981055	4.398888	-0.414769
H	2.694582	1.347672	-0.759947
H	3.096688	2.831075	0.094284
H	1.489723	2.140505	0.258058
H	1.271633	-0.439836	2.894637
H	5.331634	-1.235013	-0.897484
H	1.295881	-2.975292	-2.038507
H	1.960518	-2.495300	-3.607099
H	1.163367	-1.283417	-2.594933
H	6.738516	0.286162	3.065386
H	5.319867	-0.644951	3.579012
H	5.127631	1.024184	2.997304
H	0.309386	-1.511504	-0.253334

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.693906
S2	C15	1.729218
S2	N11	1.656578
S2	O3	1.447253
S2	O4	1.442409
O5	C24	1.212879
O6	C29	1.425830
O6	C26	1.322287
O7	C30	1.426034
O7	C27	1.321466
N8	C15	1.371343
N8	C18	1.365498
N8	N9	1.327832
N9	C16	1.304444
N10	C22	1.329524
N10	C18	1.328022
N11	C24	1.370608
N11	H48	1.030933
N12	C25	1.379938
N12	C24	1.374209
N12	H40	1.011779
N13	C26	1.329429
N13	C25	1.322089
N14	C27	1.326296
N14	C25	1.320081
C15	C22	1.381675
C16	C17	1.494685
C16	C20	1.424421
C17	C19	1.532367
C17	H32	1.092484
C17	H31	1.091111
C18	C21	1.403159
C19	C23	1.519657
C19	H33	1.093118
C19	H34	1.091326
C20	C21	1.357803
C20	H35	1.080997
C21	H36	1.080275
C23	H39	1.091143
C23	H37	1.090505
C23	H38	1.090195
C26	C28	1.383208
C27	C28	1.390482
C28	H41	1.079998
C29	H44	1.090558
C29	H42	1.089862
C29	H43	1.086168
C30	H47	1.089491
C30	H46	1.089350
C30	H45	1.086179

Solvation input


CPCM Dielectric	-0.05340928Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2238.50074647	Eh
Nuclear Repulsion	3589.72690924	Eh
Electronic Energy	-5828.22765571	Eh
One Electron Energy	-10211.20927368	Eh
Two Electron Energy	4382.98161797	Eh
Potential Energy	-4469.93904290	Eh
Kinetic Energy	2231.43829644	Eh
Virial Ratio	2.00316498
Dispersion correction	-0.030565346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.38292	-37.77638	4.60654
y	17.06233	-13.52609	3.53625
z	-11.83082	10.30570	-1.52512
μ [Debye]			15.26164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.50074647	Eh
Final Single Point Energy	-2238.53131181
CPCM Dielectric	-0.05340928	Eh
Nuclear Repulsion	3589.72690924	Eh
Dispersion correction	-0.030565346	Eh

Report data

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