ethametsulfuron_CONF515_water

Title:	ethametsulfuron_CONF515_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428370
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_CONF515_water
S	1.348543	0.898400	0.533829
O	1.548337	1.284452	1.917326
O	1.267213	1.910670	-0.501163
O	4.058119	2.076057	0.848116
O	4.939724	0.837790	2.492947
O	-3.389286	1.350785	-2.213997
O	0.292120	-1.410072	2.067090
N	-0.087259	0.078927	0.392348
N	-1.750881	-1.375339	1.106854
N	-3.908350	-1.570104	0.421837
N	-2.500920	0.023540	-0.589214
N	-4.731686	-0.165222	-1.309219
N	-6.057630	-1.746756	-0.343758
C	2.575208	-0.322859	0.119616
C	3.860431	-0.223401	0.655186
C	2.226335	-1.384291	-0.698901
C	4.775201	-1.233353	0.392696
C	3.163292	-2.368399	-0.978654
C	4.430571	-2.299426	-0.424865
C	4.332299	0.940391	1.457275
C	-0.458646	-0.924906	1.248878
C	-2.759070	-0.951210	0.274810
C	-4.874365	-1.150265	-0.408365
C	-3.537989	0.375931	-1.344037
C	-2.124262	2.026603	-2.319846
C	4.373598	3.291514	1.533907
C	-2.275445	3.107276	-3.358761
C	-6.400765	-2.779754	0.603455
H	1.231222	-1.468511	-1.112927
H	-0.797798	0.423290	-0.274369
H	5.771131	-1.174813	0.810402
H	2.890186	-3.194813	-1.619385
H	5.157015	-3.073243	-0.629868
H	-1.854291	2.456579	-1.353526
H	-1.350562	1.314299	-2.612684
H	-6.781505	-1.383645	-0.941584
H	4.031969	4.093422	0.887382
H	3.854546	3.349723	2.489626
H	5.446611	3.386322	1.692635
H	-2.537478	2.695825	-4.333228
H	-3.031341	3.837785	-3.071287
H	-1.326811	3.632624	-3.462770
H	-5.663800	-3.578315	0.606453
H	-7.356113	-3.202311	0.310397
H	-6.495391	-2.392021	1.617518
H	-2.000377	-2.126730	1.737004

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	1.779818
S1	N8	1.659241
S1	O2	1.450179
S1	O3	1.450005
O4	C26	1.430794
O4	C20	1.317568
O5	C20	1.205035
O6	C25	1.438131
O6	C24	1.315022
O7	C21	1.211820
N8	C21	1.370858
N8	H30	1.033423
N9	C21	1.375839
N9	C22	1.374274
N9	H46	1.011892
N10	C23	1.341151
N10	C22	1.313580
N11	C24	1.330206
N11	C22	1.327899
N12	C23	1.342462
N12	C24	1.311095
N13	C28	1.442927
N13	C23	1.326684
N13	H36	1.006599
C14	C15	1.395896
C14	C16	1.385034
C15	C20	1.490107
C15	C17	1.387699
C16	C18	1.387306
C16	H29	1.081092
C17	C19	1.386971
C17	H31	1.081565
C18	C19	1.384715
C18	H32	1.080779
C19	H33	1.080990
C25	C27	1.506670
C25	H35	1.091670
C25	H34	1.091576
C26	H38	1.089129
C26	H39	1.088825
C26	H37	1.085247
C27	H41	1.089800
C27	H40	1.089743
C27	H42	1.089364
C28	H45	1.089777
C28	H43	1.086658
C28	H44	1.084955

Solvation input


CPCM Dielectric	-0.06294216Eh
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	-1760.73103528	Eh
Nuclear Repulsion	2945.28025584	Eh
Electronic Energy	-4706.01129112	Eh
One Electron Energy	-8268.44846445	Eh
Two Electron Energy	3562.43717333	Eh
Potential Energy	-3515.10415530	Eh
Kinetic Energy	1754.37312002	Eh
Virial Ratio	2.00362404
Dispersion correction	-0.023406375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.86533	7.55169	-2.31363
y	2.75607	-4.57155	-1.81548
z	-10.21042	7.62004	-2.59038
μ [Debye]			9.96143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.73103528	Eh
Final Single Point Energy	-1760.75444166
CPCM Dielectric	-0.06294216	Eh
Nuclear Repulsion	2945.28025584	Eh
Dispersion correction	-0.023406375	Eh

Report data

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