ethoxisulfuron_CONF1327_water

Title:	ethoxisulfuron_CONF1327_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427635
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ethoxisulfuron_CONF1327_water
S	2.100087	1.777940	-0.366961
O	2.110717	0.756752	-1.616590
O	0.388385	-1.208599	-1.166840
O	3.343766	1.672346	0.343506
O	1.659247	3.011114	-0.958269
O	-4.838538	-0.975840	2.033014
O	-3.180671	2.642511	-0.352700
O	1.899881	-0.402774	1.737874
N	0.856324	1.278277	0.584246
N	-0.342211	-0.227939	1.874272
N	-2.584543	-0.602337	1.966267
N	-1.749703	1.231793	0.739078
C	2.601734	-0.538577	-1.452809
C	1.678822	-1.569924	-1.256235
C	3.956728	-0.776160	-1.551044
C	2.167983	-2.867594	-1.144909
C	4.431041	-2.075746	-1.441863
C	3.532611	-3.109905	-1.235437
C	-0.621380	-2.212994	-1.075619
C	0.888098	0.171690	1.409895
C	-1.613190	0.158198	1.499221
C	-0.886936	-2.906240	-2.393411
C	-3.815236	-0.250702	1.617851
C	-2.990397	1.576742	0.403681
C	-4.093465	0.855329	0.823291
C	-4.591290	-2.145360	2.810490
C	-2.049451	3.395874	-0.785838
H	4.636566	0.047009	-1.725609
H	1.500493	-3.703009	-0.986983
H	5.490869	-2.272160	-1.520574
H	3.888531	-4.127532	-1.147933
H	-1.516350	-1.677347	-0.761835
H	-0.381630	-2.928475	-0.284472
H	-0.090321	1.625118	0.342141
H	-0.305825	-1.033440	2.485591
H	-1.714495	-3.603902	-2.263055
H	-1.172845	-2.188347	-3.161925
H	-0.032132	-3.476095	-2.756759
H	-5.101036	1.130391	0.548809
H	-3.991631	-2.872035	2.263278
H	-4.100182	-1.907574	3.753173
H	-5.569204	-2.571807	3.014974
H	-1.400051	2.807077	-1.434145
H	-2.451885	4.227416	-1.357053
H	-1.481007	3.789592	0.056578

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	N9	1.643595
S1	O2	1.613850
S1	O5	1.436908
S1	O4	1.436193
O2	C13	1.394919
O3	C19	1.427150
O3	C14	1.343047
O6	C26	1.425965
O6	C23	1.321110
O7	C27	1.426472
O7	C24	1.320674
O8	C20	1.208836
N9	C20	1.381029
N9	H34	1.036846
N10	C21	1.380273
N10	C20	1.374412
N10	H35	1.011863
N11	C23	1.326517
N11	C21	1.319118
N12	C24	1.330715
N12	C21	1.322520
C13	C14	1.397886
C13	C15	1.379168
C14	C16	1.391265
C15	C17	1.387738
C15	H28	1.081785
C16	C18	1.388927
C16	H29	1.080926
C17	C18	1.385378
C17	H30	1.080745
C18	H31	1.081619
C19	C22	1.512510
C19	H33	1.093301
C19	H32	1.089197
C22	H36	1.090220
C22	H37	1.089829
C22	H38	1.089700
C23	C25	1.389979
C24	C25	1.383209
C25	H39	1.079907
C26	H40	1.089536
C26	H41	1.089211
C26	H42	1.086272
C27	H43	1.090277
C27	H45	1.089866
C27	H44	1.086141

Solvation input


CPCM Dielectric	-0.04691572Eh
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	-1726.38857366	Eh
Nuclear Repulsion	2947.12627901	Eh
Electronic Energy	-4673.51485267	Eh
One Electron Energy	-8226.75773244	Eh
Two Electron Energy	3553.24287977	Eh
Potential Energy	-3446.47922546	Eh
Kinetic Energy	1720.09065180	Eh
Virial Ratio	2.00366139
Dispersion correction	-0.026663896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.22139	9.72077	-3.50062
y	-17.61826	15.05604	-2.56223
z	-5.04300	5.09727	0.05427
μ [Debye]			11.02751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38857366	Eh
Final Single Point Energy	-1726.41523755
CPCM Dielectric	-0.04691572	Eh
Nuclear Repulsion	2947.12627901	Eh
Dispersion correction	-0.026663896	Eh

Report data

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