propyrisulfuron_CONF17_water

Title:	propyrisulfuron_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427866
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_CONF17_water
Cl	-5.198911	-0.301811	0.871384
S	-2.076349	-1.594657	-0.276907
O	-1.790454	-1.826267	-1.677853
O	-3.004994	-2.449456	0.420783
O	-1.279490	-0.974945	2.500651
O	3.062466	-1.691888	-1.971870
O	5.372047	0.076201	1.642834
N	-1.842133	1.133108	-0.296332
N	-0.577567	1.114582	-0.689630
N	-3.810133	1.892094	0.406641
N	-0.581552	-1.634975	0.440083
N	0.927483	-0.870347	2.032016
N	1.982691	-1.312834	0.007526
N	3.144140	-0.395751	1.845127
C	-2.618725	0.034612	-0.034816
C	-0.005130	2.279222	-0.827431
C	1.422260	2.272517	-1.273486
C	-2.596910	2.236086	-0.009946
C	1.555682	2.105960	-2.787986
C	-0.692628	3.500815	-0.592139
C	-1.988873	3.487984	-0.181169
C	-3.819363	0.562695	0.400050
C	3.009354	2.004461	-3.218199
C	-0.377241	-1.152213	1.710045
C	2.063637	-0.863245	1.248208
C	3.096305	-1.273805	-0.718655
C	4.249943	-0.376845	1.113199
C	4.294646	-0.808777	-0.207838
C	1.816057	-2.100557	-2.531221
C	5.368304	0.541679	2.990565
H	1.900096	3.202921	-0.962582
H	1.950461	1.461696	-0.767605
H	1.076100	2.950472	-3.288969
H	1.012793	1.211174	-3.103078
H	-0.167138	4.434313	-0.733328
H	-2.545985	4.390403	0.024204
H	3.492172	1.128665	-2.780080
H	3.093269	1.917290	-4.301471
H	3.579321	2.882951	-2.911677
H	1.056268	-0.527032	2.974895
H	5.200759	-0.780101	-0.794717
H	2.035020	-2.394604	-3.553538
H	1.097442	-1.280177	-2.548026
H	1.393576	-2.953787	-2.000908
H	6.390569	0.845781	3.196793
H	5.081112	-0.243795	3.688460
H	4.707501	1.398371	3.118088
H	0.239759	-1.624807	-0.185582

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	1.694898
S2	C15	1.734156
S2	N11	1.658348
S2	O3	1.448457
S2	O4	1.442163
O5	C24	1.212656
O6	C29	1.425980
O6	C26	1.321547
O7	C30	1.425855
O7	C27	1.320940
N8	C15	1.370467
N8	C18	1.366845
N8	N9	1.324445
N9	C16	1.305013
N10	C22	1.329447
N10	C18	1.328076
N11	C24	1.373902
N11	H48	1.032527
N12	C25	1.380308
N12	C24	1.373105
N12	H40	1.011668
N13	C26	1.330037
N13	C25	1.322110
N14	C27	1.326226
N14	C25	1.319981
C15	C22	1.381851
C16	C17	1.495477
C16	C20	1.421374
C17	C19	1.529462
C17	H32	1.091944
C17	H31	1.091165
C18	C21	1.402239
C19	C23	1.519391
C19	H34	1.093002
C19	H33	1.092787
C20	C21	1.359894
C20	H35	1.080506
C21	H36	1.080237
C23	H37	1.091824
C23	H39	1.091129
C23	H38	1.090009
C26	C28	1.383187
C27	C28	1.390576
C28	H41	1.079949
C29	H43	1.090740
C29	H44	1.089827
C29	H42	1.086067
C30	H47	1.089424
C30	H46	1.089269
C30	H45	1.086294

Solvation input


CPCM Dielectric	-0.05347337Eh
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	-2238.49893983	Eh
Nuclear Repulsion	3605.83468471	Eh
Electronic Energy	-5844.33362454	Eh
One Electron Energy	-10242.94340614	Eh
Two Electron Energy	4398.60978160	Eh
Potential Energy	-4469.93825642	Eh
Kinetic Energy	2231.43931659	Eh
Virial Ratio	2.00316371
Dispersion correction	-0.031013722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.33506	-40.31610	5.01896
y	15.61950	-12.01207	3.60743
z	-15.64632	14.89728	-0.74905
μ [Debye]			15.82554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.49893983	Eh
Final Single Point Energy	-2238.52995355
CPCM Dielectric	-0.05347337	Eh
Nuclear Repulsion	3605.83468471	Eh
Dispersion correction	-0.031013722	Eh

Report data

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