ethametsulfuron_CONF462_water

Title:	ethametsulfuron_CONF462_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428390
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_CONF462_water
S	2.194793	0.028388	-1.365468
O	2.320916	1.464151	-1.189563
O	2.608324	-0.578310	-2.612883
O	3.200021	2.090230	1.820045
O	1.188296	1.123750	1.642399
O	-5.564904	-0.387157	0.130286
O	0.699625	-2.521984	-1.388963
N	0.581300	-0.268879	-1.114784
N	-1.303294	-1.606242	-0.897737
N	-1.798825	0.625469	-0.508186
N	-3.448300	-1.050174	-0.390628
N	-4.029347	1.202600	0.025039
N	-2.392292	2.793796	-0.103260
C	3.042619	-0.777006	-0.037056
C	3.138922	-0.157177	1.208977
C	3.681852	-1.979976	-0.292205
C	3.894098	-0.766517	2.200009
C	4.412797	-2.587942	0.717189
C	4.519845	-1.981611	1.957595
C	2.389369	1.087793	1.557716
C	0.047579	-1.526797	-1.153218
C	-2.209864	-0.623390	-0.587543
C	-2.750625	1.520153	-0.195051
C	-4.303263	-0.081577	-0.088396
C	-5.993041	-1.756354	0.037499
C	2.600317	3.333573	2.205035
C	-7.470221	-1.789395	0.333232
C	-1.042940	3.268482	-0.301121
H	3.624651	-2.443904	-1.265673
H	-0.039904	0.506298	-0.827897
H	3.984302	-0.301633	3.172475
H	4.904505	-3.530869	0.524567
H	5.095675	-2.449900	2.743623
H	-5.787857	-2.139345	-0.962934
H	-5.439752	-2.364764	0.754117
H	-3.109508	3.456540	0.140230
H	2.029185	3.229356	3.126082
H	3.424046	4.021873	2.364738
H	1.955980	3.718143	1.415221
H	-7.690079	-1.424323	1.336420
H	-8.040279	-1.201949	-0.386464
H	-7.817986	-2.820134	0.270937
H	-1.041529	4.344503	-0.158540
H	-0.682053	3.061703	-1.308319
H	-0.352310	2.829554	0.417307
H	-1.677405	-2.545561	-0.934083

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	1.769787
S1	N8	1.659690
S1	O2	1.451987
S1	O3	1.447458
O4	C26	1.433096
O4	C20	1.315619
O5	C20	1.204591
O6	C25	1.437571
O6	C24	1.316411
O7	C21	1.212904
N8	C21	1.367001
N8	H30	1.033972
N9	C21	1.377113
N9	C22	1.372621
N9	H46	1.011731
N10	C23	1.343293
N10	C22	1.317156
N11	C24	1.326833
N11	C22	1.324630
N12	C23	1.335818
N12	C24	1.317956
N13	C28	1.444031
N13	C23	1.326271
N13	H36	1.006437
C14	C15	1.395013
C14	C16	1.385950
C15	C20	1.494456
C15	C17	1.386986
C16	C18	1.386643
C16	H29	1.079880
C17	C19	1.388084
C17	H31	1.081640
C18	C19	1.384812
C18	H32	1.080736
C19	H33	1.081071
C25	C27	1.506854
C25	H35	1.090795
C25	H34	1.090710
C26	H39	1.089436
C26	H37	1.088752
C26	H38	1.085261
C27	H41	1.089964
C27	H40	1.089955
C27	H42	1.089607
C28	H44	1.089699
C28	H45	1.088929
C28	H43	1.085427

Solvation input


CPCM Dielectric	-0.05482448Eh
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	-1760.73318040	Eh
Nuclear Repulsion	2982.38182387	Eh
Electronic Energy	-4743.11500427	Eh
One Electron Energy	-8343.22476119	Eh
Two Electron Energy	3600.10975692	Eh
Potential Energy	-3515.10716832	Eh
Kinetic Energy	1754.37398792	Eh
Virial Ratio	2.00362476
Dispersion correction	-0.024766266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.64572	15.16428	-0.48144
y	4.14836	-3.58203	0.56633
z	10.18604	-7.47838	2.70767
μ [Debye]			7.13696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.7331804	Eh
Final Single Point Energy	-1760.75794666
CPCM Dielectric	-0.05482448	Eh
Nuclear Repulsion	2982.38182387	Eh
Dispersion correction	-0.024766266	Eh

Report data

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