ethametsulfuron_CONF513_water

Title:	ethametsulfuron_CONF513_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428371
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
ethametsulfuron_CONF513_water
S	1.357242	0.818861	0.440156
O	1.494104	1.222121	1.826970
O	1.284488	1.821865	-0.604765
O	4.013881	2.083897	0.836987
O	4.861855	0.895746	2.535354
O	-3.409829	1.409475	-2.159670
O	0.334732	-1.537217	1.924703
N	-0.046447	-0.045550	0.253017
N	-1.717980	-1.483548	0.985438
N	-3.913486	-1.575589	0.405341
N	-2.494836	-0.009592	-0.631577
N	-4.770614	-0.068797	-1.218824
N	-6.121611	-1.607211	-0.234287
C	2.633428	-0.367419	0.084734
C	3.892587	-0.223321	0.670232
C	2.348017	-1.449865	-0.730986
C	4.845377	-1.210129	0.460979
C	3.322714	-2.411097	-0.956114
C	4.563763	-2.298093	-0.352036
C	4.296012	0.965387	1.473665
C	-0.420488	-1.044086	1.115214
C	-2.749830	-0.998526	0.217334
C	-4.908812	-1.080885	-0.346052
C	-3.555912	0.415040	-1.311274
C	-2.118326	2.021737	-2.321805
C	4.255926	3.317669	1.519816
C	-2.270279	3.144028	-3.315585
C	-6.510607	-2.681254	0.646051
H	1.372815	-1.567670	-1.182703
H	-0.768910	0.318269	-0.391123
H	5.821425	-1.116723	0.917617
H	3.098900	-3.254706	-1.593624
H	5.319128	-3.054316	-0.514036
H	-1.768892	2.404306	-1.360849
H	-1.402679	1.280081	-2.681822
H	-6.839639	-1.190524	-0.805205
H	3.699144	3.365707	2.454586
H	5.317801	3.455753	1.717583
H	3.908579	4.099095	0.851614
H	-2.610006	2.781021	-4.285472
H	-2.966952	3.903555	-2.961113
H	-1.301559	3.621413	-3.459137
H	-5.640190	-3.108872	1.130164
H	-7.010759	-3.466239	0.081380
H	-7.194376	-2.325095	1.416447
H	-1.964538	-2.238565	1.612364

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	C14	1.778268
S1	N8	1.659087
S1	O2	1.450725
S1	O3	1.450231
O4	C26	1.430746
O4	C20	1.317582
O5	C20	1.205077
O6	C25	1.438448
O6	C24	1.315301
O7	C21	1.211944
N8	C21	1.371264
N8	H30	1.034037
N9	C21	1.376028
N9	C22	1.374753
N9	H46	1.011868
N10	C23	1.341640
N10	C22	1.312419
N11	C24	1.329730
N11	C22	1.328029
N12	C23	1.343559
N12	C24	1.310781
N13	C28	1.442179
N13	C23	1.326798
N13	H36	1.007541
C14	C15	1.396085
C14	C16	1.385117
C15	C20	1.490397
C15	C17	1.387583
C16	C18	1.387330
C16	H29	1.081178
C17	C19	1.387071
C17	H31	1.081625
C18	C19	1.384876
C18	H32	1.080827
C19	H33	1.081061
C25	C27	1.506727
C25	H34	1.091742
C25	H35	1.091703
C26	H37	1.089086
C26	H38	1.088925
C26	H39	1.085251
C27	H41	1.089901
C27	H40	1.089894
C27	H42	1.089460
C28	H45	1.089908
C28	H44	1.088672
C28	H43	1.083904

Solvation input


CPCM Dielectric	-0.06222680Eh
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	-1760.72972025	Eh
Nuclear Repulsion	2944.63375318	Eh
Electronic Energy	-4705.36347343	Eh
One Electron Energy	-8267.24878986	Eh
Two Electron Energy	3561.88531643	Eh
Potential Energy	-3515.10108679	Eh
Kinetic Energy	1754.37136654	Eh
Virial Ratio	2.00362429
Dispersion correction	-0.023374096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.03557	7.78343	-2.25215
y	3.26483	-5.08518	-1.82035
z	-9.71757	7.21224	-2.50532
μ [Debye]			9.73296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.72972025	Eh
Final Single Point Energy	-1760.75309435
CPCM Dielectric	-0.0622268	Eh
Nuclear Repulsion	2944.63375318	Eh
Dispersion correction	-0.023374096	Eh

Report data

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