ethoxisulfuron_CONF1277_water

Title:	ethoxisulfuron_CONF1277_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427665
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_CONF1277_water
S	1.699730	1.747433	-0.793500
O	2.842347	0.636217	-0.583485
O	1.750575	-1.714018	-0.060961
O	1.976726	2.707279	0.241752
O	1.650799	2.121331	-2.181262
O	-1.597001	1.933856	3.478502
O	-5.335854	-0.427428	2.070434
O	-0.088678	-0.207622	-2.230598
N	0.292922	1.027565	-0.347751
N	-1.648511	-0.209625	-0.603650
N	-1.593234	0.879266	1.449155
N	-3.485382	-0.334084	0.730677
C	3.003188	-0.393721	-1.512220
C	2.444727	-1.636853	-1.203510
C	3.745375	-0.184567	-2.653662
C	2.650284	-2.683135	-2.096863
C	3.941864	-1.236938	-3.538955
C	3.390869	-2.475341	-3.254366
C	1.102325	-2.940044	0.268121
C	-0.443951	0.176245	-1.140302
C	-2.260858	0.134192	0.584537
C	0.413509	-2.759525	1.596504
C	-2.221057	1.193868	2.579419
C	-4.101078	-0.007373	1.859460
C	-3.510431	0.770783	2.848252
C	-0.264911	2.368962	3.213048
C	-5.984827	-1.211683	1.070965
H	4.176155	0.788239	-2.848869
H	2.238435	-3.664202	-1.905342
H	4.521167	-1.084361	-4.438543
H	3.537199	-3.302157	-3.936310
H	1.835813	-3.749535	0.329551
H	0.380364	-3.200252	-0.512116
H	-0.089925	1.238016	0.590321
H	-2.193681	-0.809855	-1.208683
H	1.124909	-2.523782	2.387706
H	-0.337787	-1.970839	1.560753
H	-0.091944	-3.686102	1.865835
H	-4.022868	1.029444	3.762905
H	-0.221557	3.021874	2.341112
H	0.039296	2.934803	4.088767
H	0.415470	1.527066	3.084504
H	-6.981724	-1.406781	1.455708
H	-6.064430	-0.674930	0.126590
H	-5.472394	-2.158809	0.906862

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	1.641953
S1	O2	1.607632
S1	O4	1.438672
S1	O5	1.438081
O2	C13	1.396134
O3	C19	1.425364
O3	C14	1.339112
O6	C26	1.426270
O6	C23	1.321128
O7	C27	1.426590
O7	C24	1.321222
O8	C20	1.209263
N9	C20	1.376904
N9	H34	1.034814
N10	C21	1.380206
N10	C20	1.373993
N10	H35	1.011707
N11	C23	1.330651
N11	C21	1.322279
N12	C24	1.326640
N12	C21	1.319128
C13	C14	1.397340
C13	C15	1.377489
C14	C16	1.391057
C15	C17	1.389185
C15	H28	1.081679
C16	C18	1.389769
C16	H29	1.081107
C17	C18	1.385001
C17	H30	1.080801
C18	H31	1.081705
C19	C22	1.507201
C19	H33	1.094397
C19	H32	1.094100
C22	H37	1.089839
C22	H36	1.089801
C22	H38	1.089296
C23	C25	1.383386
C24	C25	1.390000
C25	H39	1.079855
C26	H40	1.090159
C26	H42	1.090060
C26	H41	1.086095
C27	H45	1.089296
C27	H44	1.089167
C27	H43	1.086229

Solvation input


CPCM Dielectric	-0.04572040Eh
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	-1726.39080863	Eh
Nuclear Repulsion	2909.59734193	Eh
Electronic Energy	-4635.98815056	Eh
One Electron Energy	-8152.05053424	Eh
Two Electron Energy	3516.06238368	Eh
Potential Energy	-3446.48004291	Eh
Kinetic Energy	1720.08923428	Eh
Virial Ratio	2.00366352
Dispersion correction	-0.025644902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.79330	4.51084	-2.28246
y	-16.87924	14.18702	-2.69222
z	7.44607	-5.76708	1.67899
μ [Debye]			9.93471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.39080863	Eh
Final Single Point Energy	-1726.41645353
CPCM Dielectric	-0.0457204	Eh
Nuclear Repulsion	2909.59734193	Eh
Dispersion correction	-0.025644902	Eh

Report data

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