ethoxisulfuron_CONF1279_water

Title:	ethoxisulfuron_CONF1279_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427663
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_CONF1279_water
S	2.076612	1.478957	0.159450
O	2.585766	0.819648	-1.213738
O	1.039901	-1.211301	-1.897187
O	3.008118	1.169661	1.210321
O	1.780677	2.836553	-0.212836
O	-3.101902	2.973683	-0.175904
O	-5.351562	-0.413793	2.059931
O	1.342682	-1.215681	1.288893
N	0.618530	0.789064	0.468479
N	-0.866191	-0.769595	1.323601
N	-1.966908	1.127134	0.553258
N	-3.105582	-0.605012	1.680830
C	3.137013	-0.463013	-1.220419
C	2.312097	-1.519545	-1.614276
C	4.465893	-0.644653	-0.907042
C	2.870151	-2.791870	-1.680138
C	5.010944	-1.920682	-0.973211
C	4.208724	-2.982270	-1.357460
C	0.134266	-2.261976	-2.225321
C	0.439510	-0.451537	1.038017
C	-2.027726	-0.039613	1.172706
C	-1.211783	-1.643704	-2.504326
C	-3.107135	1.802767	0.435646
C	-4.233388	0.083080	1.561568
C	-4.304222	1.321292	0.934324
C	-1.872296	3.480413	-0.691060
C	-5.315304	-1.674348	2.726887
H	5.075718	0.202479	-0.622799
H	2.274811	-3.643451	-1.978954
H	6.051901	-2.075924	-0.727176
H	4.622130	-3.980268	-1.413624
H	0.070927	-2.971685	-1.394583
H	0.491062	-2.806078	-3.104786
H	-0.236806	1.329670	0.251426
H	-0.981598	-1.669458	1.771340
H	-1.601961	-1.112454	-1.636045
H	-1.167339	-0.949081	-3.342988
H	-1.922132	-2.429804	-2.757640
H	-5.228726	1.872127	0.844108
H	-2.117977	4.431181	-1.154990
H	-1.145820	3.655150	0.102855
H	-1.449258	2.819079	-1.447379
H	-6.333493	-1.858040	3.057888
H	-5.006185	-2.475668	2.056803
H	-4.655755	-1.652674	3.593608

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	1.642393
S1	O2	1.606104
S1	O5	1.438486
S1	O4	1.437949
O2	C13	1.396115
O3	C19	1.425400
O3	C14	1.339230
O6	C26	1.426216
O6	C23	1.321009
O7	C27	1.426585
O7	C24	1.321197
O8	C20	1.209369
N9	C20	1.376776
N9	H34	1.034875
N10	C21	1.380147
N10	C20	1.373890
N10	H35	1.011703
N11	C23	1.330575
N11	C21	1.322389
N12	C24	1.326514
N12	C21	1.318954
C13	C14	1.397093
C13	C15	1.377360
C14	C16	1.390889
C15	C17	1.389140
C15	H28	1.081810
C16	C18	1.390018
C16	H29	1.081162
C17	C18	1.384981
C17	H30	1.080844
C18	H31	1.081693
C19	C22	1.507300
C19	H32	1.094452
C19	H33	1.093988
C22	H36	1.090127
C22	H37	1.089876
C22	H38	1.089365
C23	C25	1.383299
C24	C25	1.389828
C25	H39	1.079938
C26	H41	1.090230
C26	H42	1.090111
C26	H40	1.086071
C27	H44	1.089349
C27	H45	1.089348
C27	H43	1.086284

Solvation input


CPCM Dielectric	-0.04549481Eh
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	-1726.39084165	Eh
Nuclear Repulsion	2907.63378585	Eh
Electronic Energy	-4634.02462750	Eh
One Electron Energy	-8148.12879707	Eh
Two Electron Energy	3514.10416957	Eh
Potential Energy	-3446.48482240	Eh
Kinetic Energy	1720.09398075	Eh
Virial Ratio	2.00366077
Dispersion correction	-0.025569205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.75102	9.51841	-3.23260
y	-12.64327	10.63663	-2.00664
z	-7.67031	6.93163	-0.73867
μ [Debye]			9.85154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.39084165	Eh
Final Single Point Energy	-1726.41641086
CPCM Dielectric	-0.04549481	Eh
Nuclear Repulsion	2907.63378585	Eh
Dispersion correction	-0.025569205	Eh

Report data

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