ethoxisulfuron_CONF1248_water

Title:	ethoxisulfuron_CONF1248_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427672
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_CONF1248_water
S	2.694035	1.201069	-0.868928
O	2.794794	0.240466	0.430948
O	1.063997	-1.741534	0.344742
O	2.575362	2.568601	-0.433674
O	3.779874	0.770410	-1.699368
O	-2.159822	2.469272	0.714046
O	-4.350617	-1.549120	-0.042464
O	1.764389	-1.055660	-2.701972
N	1.231673	0.836316	-1.524298
N	-0.394206	-0.692117	-2.148452
N	-1.273750	0.934394	-0.736046
N	-2.385944	-1.109560	-1.124173
C	1.726143	0.261453	1.328465
C	0.824017	-0.806904	1.276686
C	1.589388	1.287722	2.242078
C	-0.251271	-0.801224	2.159773
C	0.511815	1.280715	3.117258
C	-0.404593	0.242881	3.061848
C	0.344295	-2.975213	0.369436
C	0.940458	-0.366226	-2.150886
C	-1.390783	-0.261119	-1.288255
C	0.792532	-3.888095	1.488129
C	-2.229648	1.293770	0.117667
C	-3.335093	-0.735868	-0.275225
C	-3.311864	0.478000	0.398875
C	-1.063517	3.334097	0.429651
C	-4.373461	-2.825576	-0.678206
H	2.322032	2.082394	2.277668
H	-0.979492	-1.600630	2.155759
H	0.395328	2.082071	3.832973
H	-1.250900	0.231393	3.735046
H	0.554522	-3.431941	-0.596582
H	-0.733593	-2.797287	0.410004
H	0.416940	1.332658	-1.119839
H	-0.589494	-1.578083	-2.597056
H	0.257586	-4.834537	1.407735
H	1.859473	-4.099396	1.419444
H	0.585676	-3.478181	2.476736
H	-4.085406	0.767361	1.094719
H	-1.239407	4.233002	1.013445
H	-0.114282	2.898539	0.741154
H	-1.020734	3.598481	-0.626700
H	-4.434532	-2.735470	-1.762017
H	-3.500059	-3.421800	-0.414618
H	-5.267408	-3.319971	-0.309142

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	1.643489
S1	O2	1.619441
S1	O4	1.440025
S1	O5	1.433229
O2	C13	1.395705
O3	C19	1.428476
O3	C14	1.341508
O6	C26	1.425022
O6	C23	1.319981
O7	C27	1.426194
O7	C24	1.321683
O8	C20	1.207426
N9	C20	1.386912
N9	H34	1.036211
N10	C21	1.385231
N10	C20	1.373877
N10	H35	1.012086
N11	C23	1.331059
N11	C21	1.322075
N12	C24	1.327118
N12	C21	1.317999
C13	C14	1.399249
C13	C15	1.380804
C14	C16	1.391445
C15	C17	1.388219
C15	H28	1.081452
C16	C18	1.388309
C16	H29	1.081375
C17	C18	1.385631
C17	H30	1.080735
C18	H31	1.081463
C19	C22	1.511868
C19	H33	1.093227
C19	H32	1.089030
C22	H36	1.090130
C22	H38	1.090029
C22	H37	1.089830
C23	C25	1.384106
C24	C25	1.388678
C25	H39	1.079952
C26	H41	1.089859
C26	H42	1.089774
C26	H40	1.086178
C27	H44	1.089859
C27	H43	1.089264
C27	H45	1.086175

Solvation input


CPCM Dielectric	-0.04867510Eh
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	-1726.38709205	Eh
Nuclear Repulsion	3078.77358320	Eh
Electronic Energy	-4805.16067525	Eh
One Electron Energy	-8489.15846227	Eh
Two Electron Energy	3683.99778702	Eh
Potential Energy	-3446.48778522	Eh
Kinetic Energy	1720.10069317	Eh
Virial Ratio	2.00365467
Dispersion correction	-0.032575190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.86787	11.17697	-4.69091
y	-13.09601	11.91980	-1.17621
z	12.57029	-10.44602	2.12427
μ [Debye]			13.42604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38709205	Eh
Final Single Point Energy	-1726.41966724
CPCM Dielectric	-0.0486751	Eh
Nuclear Repulsion	3078.7735832	Eh
Dispersion correction	-0.032575190	Eh

Report data

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