ethoxisulfuron_CONF1280_water

Title:	ethoxisulfuron_CONF1280_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427662
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_CONF1280_water
S	2.705206	0.564471	-1.249166
O	2.790450	0.583711	0.366210
O	0.773307	-0.788947	1.450611
O	2.501803	1.906176	-1.729881
O	3.842844	-0.211566	-1.644569
O	-2.285210	2.139725	-0.724214
O	-4.466518	-1.804767	0.378881
O	1.988826	-2.380786	-1.297440
N	1.292345	-0.215848	-1.567719
N	-0.225974	-1.944579	-1.299840
N	-1.259082	0.124067	-1.068275
N	-2.355929	-1.884162	-0.494588
C	1.790888	1.278989	1.048274
C	0.740850	0.543397	1.606952
C	1.876300	2.650488	1.192721
C	-0.257701	1.238496	2.284505
C	0.882005	3.328495	1.883026
C	-0.185243	2.618842	2.410737
C	-0.067324	-1.585621	2.287943
C	1.096130	-1.569961	-1.360441
C	-1.325623	-1.189441	-0.936005
C	0.324515	-3.031712	2.126640
C	-2.310809	0.822169	-0.646792
C	-3.404359	-1.176634	-0.093826
C	-3.440557	0.212088	-0.130253
C	-1.119598	2.782234	-1.233739
C	-4.431356	-3.224796	0.506606
H	2.720710	3.184162	0.778067
H	-1.098277	0.713530	2.716809
H	0.942041	4.401371	1.998094
H	-0.973990	3.137755	2.938211
H	-1.118359	-1.438466	2.022090
H	0.054835	-1.275459	3.329775
H	0.432420	0.362792	-1.547740
H	-0.354628	-2.942589	-1.194932
H	-0.295127	-3.637787	2.786901
H	0.171675	-3.394176	1.111037
H	1.366228	-3.195761	2.400729
H	-4.292862	0.776840	0.217350
H	-1.331637	3.846938	-1.200842
H	-0.246325	2.582655	-0.613556
H	-0.917400	2.492471	-2.264924
H	-3.633382	-3.547820	1.174852
H	-5.389843	-3.503216	0.935059
H	-4.313955	-3.715339	-0.458760

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	1.645160
S1	O2	1.617738
S1	O4	1.439664
S1	O5	1.432759
O2	C13	1.395617
O3	C19	1.429152
O3	C14	1.341878
O6	C26	1.425161
O6	C23	1.320077
O7	C27	1.426195
O7	C24	1.321433
O8	C20	1.207606
N9	C20	1.383867
N9	H34	1.036675
N10	C21	1.382692
N10	C20	1.375489
N10	H35	1.011722
N11	C23	1.330836
N11	C21	1.321827
N12	C24	1.326805
N12	C21	1.318718
C13	C14	1.398498
C13	C15	1.381727
C14	C16	1.392604
C15	C17	1.387385
C15	H28	1.081561
C16	C18	1.387998
C16	H29	1.081223
C17	C18	1.386039
C17	H30	1.080698
C18	H31	1.081490
C19	C22	1.506896
C19	H32	1.094078
C19	H33	1.093863
C22	H36	1.089600
C22	H38	1.089588
C22	H37	1.089123
C23	C25	1.383959
C24	C25	1.389671
C25	H39	1.079906
C26	H42	1.090041
C26	H41	1.089525
C26	H40	1.086111
C27	H43	1.089798
C27	H45	1.089196
C27	H44	1.086180

Solvation input


CPCM Dielectric	-0.04748804Eh
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	-1726.38990829	Eh
Nuclear Repulsion	3065.96488556	Eh
Electronic Energy	-4792.35479385	Eh
One Electron Energy	-8463.57508810	Eh
Two Electron Energy	3671.22029425	Eh
Potential Energy	-3446.49385851	Eh
Kinetic Energy	1720.10395022	Eh
Virial Ratio	2.00365441
Dispersion correction	-0.032193308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.02933	12.38599	-4.64334
y	-4.60226	4.87440	0.27214
z	14.43800	-12.22396	2.21403
μ [Debye]			13.09373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38990829	Eh
Final Single Point Energy	-1726.4221016
CPCM Dielectric	-0.04748804	Eh
Nuclear Repulsion	3065.96488556	Eh
Dispersion correction	-0.032193308	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License