propyrisulfuron_CONF183_water

Title:	propyrisulfuron_CONF183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427864
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_CONF183_water
Cl	-4.812932	-0.531341	1.523604
S	-1.894087	-1.379145	-0.369250
O	-1.588423	-1.441709	-1.783264
O	-2.718335	-2.397059	0.236980
O	-1.194328	-1.091919	2.474894
O	3.388642	-1.446398	-1.792355
O	5.599154	-1.287867	2.286210
N	-2.052118	1.341285	-0.366607
N	-0.942087	1.490404	-1.077458
N	-3.869509	1.826899	0.817853
N	-0.407257	-1.322045	0.358230
N	1.042316	-1.167434	2.164105
N	2.199453	-1.309264	0.154402
N	3.314506	-1.222668	2.232110
C	-2.602822	0.147106	0.021879
C	-0.589390	2.721312	-1.323083
C	0.636684	2.931762	-2.148985
C	-2.847975	2.330734	0.134594
C	0.296964	3.425321	-3.557125
C	-1.338037	3.840944	-0.862081
C	-2.468958	3.655099	-0.133323
C	-3.714714	0.507803	0.758658
C	1.546361	3.688796	-4.380711
C	-0.255118	-1.191216	1.713735
C	2.234139	-1.238102	1.474049
C	3.369785	-1.377818	-0.471845
C	4.473656	-1.295005	1.592779
C	4.573907	-1.378990	0.208911
C	2.153636	-1.417652	-2.503206
C	5.538511	-1.199589	3.708281
H	1.277634	3.663863	-1.650855
H	1.198351	1.997859	-2.207574
H	-0.297630	4.340474	-3.493877
H	-0.330260	2.682788	-4.055980
H	-0.989814	4.837563	-1.094033
H	-3.064506	4.474142	0.242386
H	1.289813	4.035471	-5.381879
H	2.171873	4.452717	-3.916284
H	2.150334	2.786453	-4.488308
H	1.131156	-1.086377	3.168406
H	5.524838	-1.437354	-0.299281
H	1.604629	-0.492921	-2.322077
H	1.525466	-2.274235	-2.258438
H	2.417753	-1.466349	-3.555338
H	5.007718	-2.045670	4.142299
H	5.069066	-0.272460	4.034011
H	6.570804	-1.214560	4.046134
H	0.442595	-1.335398	-0.224386

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	1.694416
S2	C15	1.727637
S2	N11	1.656246
S2	O3	1.448026
S2	O4	1.443277
O5	C24	1.212987
O6	C29	1.425263
O6	C26	1.322424
O7	C30	1.426098
O7	C27	1.321985
N8	C15	1.371226
N8	C18	1.365137
N8	N9	1.326542
N9	C16	1.303787
N10	C22	1.329466
N10	C18	1.328241
N11	C24	1.370276
N11	H48	1.030470
N12	C25	1.378990
N12	C24	1.373584
N12	H40	1.011476
N13	C26	1.329121
N13	C25	1.322019
N14	C27	1.325747
N14	C25	1.319882
C15	C22	1.381756
C16	C17	1.493205
C16	C20	1.423577
C17	C19	1.530316
C17	H31	1.093125
C17	H32	1.091365
C18	C21	1.403345
C19	C23	1.519443
C19	H33	1.093182
C19	H34	1.092530
C20	C21	1.358164
C20	H35	1.080884
C21	H36	1.080123
C23	H39	1.091139
C23	H38	1.091115
C23	H37	1.090109
C26	C28	1.383235
C27	C28	1.390034
C28	H41	1.079785
C29	H42	1.090570
C29	H43	1.090066
C29	H44	1.085869
C30	H46	1.089058
C30	H45	1.089021
C30	H47	1.086277

Solvation input


CPCM Dielectric	-0.05400806Eh
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	-2238.50027023	Eh
Nuclear Repulsion	3488.54833445	Eh
Electronic Energy	-5727.04860468	Eh
One Electron Energy	-10009.00971928	Eh
Two Electron Energy	4281.96111461	Eh
Potential Energy	-4469.93799588	Eh
Kinetic Energy	2231.43772565	Eh
Virial Ratio	2.00316502
Dispersion correction	-0.026212928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.94074	-33.56720	4.37353
y	20.91074	-17.29968	3.61106
z	-21.35098	20.49829	-0.85268
μ [Debye]			14.57819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.50027023	Eh
Final Single Point Energy	-2238.52648316
CPCM Dielectric	-0.05400806	Eh
Nuclear Repulsion	3488.54833445	Eh
Dispersion correction	-0.026212928	Eh

Report data

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