ethametsulfuron_CONF405_water

Title:	ethametsulfuron_CONF405_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428411
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_CONF405_water
S	1.828052	0.131350	1.598452
O	2.170539	-0.336497	2.924987
O	1.868895	1.553032	1.305650
O	2.791166	1.856661	-1.880773
O	0.892883	0.731424	-1.512398
O	-2.825086	2.406101	-0.383768
O	0.559757	-2.533482	1.586745
N	0.264716	-0.307332	1.251599
N	-1.416950	-1.829045	0.755623
N	-3.472245	-1.503190	-0.148771
N	-2.050819	0.339718	0.209617
N	-4.183913	0.689548	-0.715292
N	-5.538924	-1.099451	-1.070269
C	2.848156	-0.717069	0.423444
C	2.963957	-0.243401	-0.884823
C	3.609534	-1.785991	0.868056
C	3.862029	-0.863380	-1.741237
C	4.486440	-2.408619	-0.007793
C	4.612855	-1.947337	-1.307101
C	2.091146	0.834170	-1.438639
C	-0.142464	-1.612112	1.226554
C	-2.348924	-0.953115	0.251601
C	-4.373527	-0.637868	-0.634417
C	-3.017060	1.106928	-0.286752
C	-1.574884	2.993292	0.016338
C	2.063183	2.931536	-2.489019
C	-1.470190	3.186967	1.510456
C	-5.949439	-2.481331	-1.114636
H	3.534879	-2.134969	1.887351
H	-0.364169	0.390860	0.825122
H	3.967157	-0.512908	-2.759158
H	5.074564	-3.248094	0.335037
H	5.300554	-2.426941	-1.989691
H	-0.745143	2.407589	-0.379386
H	-1.564297	3.957539	-0.488572
H	-6.179424	-0.412502	-1.434772
H	1.510118	2.589767	-3.362734
H	1.377418	3.391593	-1.777789
H	2.809490	3.658856	-2.792603
H	-1.456944	2.246670	2.059755
H	-0.541820	3.714798	1.730469
H	-2.293442	3.794093	1.887039
H	-5.190104	-3.116286	-0.673227
H	-6.111452	-2.801565	-2.143447
H	-6.878078	-2.619895	-0.563195
H	-1.699100	-2.800591	0.759973

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	1.772307
S1	N8	1.660352
S1	O3	1.452095
S1	O2	1.447713
O4	C26	1.433624
O4	C20	1.315674
O5	C20	1.204920
O6	C25	1.438014
O6	C24	1.316859
O7	C21	1.213167
N8	C21	1.367068
N8	H30	1.031916
N9	C21	1.375918
N9	C22	1.374724
N9	H46	1.011696
N10	C23	1.340501
N10	C22	1.313290
N11	C24	1.329893
N11	C22	1.327421
N12	C23	1.343327
N12	C24	1.311258
N13	C28	1.442249
N13	C23	1.327093
N13	H36	1.007473
C14	C15	1.396185
C14	C16	1.385630
C15	C20	1.493208
C15	C17	1.387210
C16	C18	1.386990
C16	H29	1.079964
C17	C19	1.388228
C17	H31	1.081686
C18	C19	1.384544
C18	H32	1.080805
C19	H33	1.081147
C25	C27	1.510251
C25	H34	1.090007
C25	H35	1.088494
C26	H38	1.089851
C26	H37	1.089066
C26	H39	1.085418
C27	H41	1.090359
C27	H42	1.090028
C27	H40	1.089065
C28	H44	1.089610
C28	H45	1.088879
C28	H43	1.083789

Solvation input


CPCM Dielectric	-0.05324248Eh
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	-1760.72875423	Eh
Nuclear Repulsion	3048.74225777	Eh
Electronic Energy	-4809.47101200	Eh
One Electron Energy	-8476.22943478	Eh
Two Electron Energy	3666.75842278	Eh
Potential Energy	-3515.10163199	Eh
Kinetic Energy	1754.37287776	Eh
Virial Ratio	2.00362288
Dispersion correction	-0.026547825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.87562	8.02628	-0.84934
y	6.31119	-6.80765	-0.49646
z	-8.82285	5.70554	-3.11732
μ [Debye]			8.30881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.72875423	Eh
Final Single Point Energy	-1760.75530205
CPCM Dielectric	-0.05324248	Eh
Nuclear Repulsion	3048.74225777	Eh
Dispersion correction	-0.026547825	Eh

Report data

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