ethoxisulfuron_CONF1244_water

Title:	ethoxisulfuron_CONF1244_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427673
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_CONF1244_water
S	2.709131	1.219350	-0.803698
O	2.782416	0.238531	0.482834
O	1.095111	-1.772742	0.325256
O	2.586614	2.580356	-0.349391
O	3.809286	0.798755	-1.620353
O	-2.169235	2.485291	0.709187
O	-4.332567	-1.539533	-0.089891
O	1.805316	-1.004432	-2.692478
N	1.258112	0.869223	-1.492062
N	-0.358299	-0.655193	-2.149495
N	-1.258626	0.960538	-0.737088
N	-2.358503	-1.085825	-1.148267
C	1.688197	0.230936	1.349173
C	0.809224	-0.854459	1.260292
C	1.503736	1.245283	2.267482
C	-0.290303	-0.879834	2.112642
C	0.400438	1.208883	3.109469
C	-0.491489	0.152568	3.018987
C	0.375445	-3.006054	0.292389
C	0.975074	-0.325249	-2.138369
C	-1.365161	-0.232547	-1.296987
C	0.784308	-3.948047	1.402095
C	-2.226618	1.312305	0.106193
C	-3.318811	-0.720225	-0.308374
C	-3.309159	0.491264	0.370172
C	-1.076493	3.359047	0.439206
C	-4.339827	-2.815083	-0.727860
H	2.218514	2.054229	2.332940
H	-1.001219	-1.694155	2.081487
H	0.246272	2.001198	3.828103
H	-1.356813	0.117043	3.666691
H	0.619850	-3.437982	-0.677000
H	-0.703106	-2.827172	0.299259
H	0.437086	1.359861	-1.093165
H	-0.548429	-1.536204	-2.609944
H	0.545301	-3.563036	2.393466
H	0.251127	-4.890969	1.279705
H	1.852659	-4.159921	1.363794
H	-4.092433	0.774825	1.057471
H	-1.025191	3.627889	-0.615611
H	-1.264889	4.254521	1.024324
H	-0.126964	2.929515	0.758457
H	-4.390407	-2.723671	-1.812089
H	-3.464858	-3.405405	-0.456202
H	-5.233871	-3.316482	-0.368641

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	1.643743
S1	O2	1.619426
S1	O4	1.440050
S1	O5	1.433236
O2	C13	1.395678
O3	C19	1.428306
O3	C14	1.341368
O6	C26	1.424930
O6	C23	1.320148
O7	C27	1.426214
O7	C24	1.321628
O8	C20	1.207323
N9	C20	1.387295
N9	H34	1.036305
N10	C21	1.385341
N10	C20	1.373634
N10	H35	1.012098
N11	C23	1.331117
N11	C21	1.322229
N12	C24	1.327130
N12	C21	1.317926
C13	C14	1.399491
C13	C15	1.380658
C14	C16	1.391440
C15	C17	1.388356
C15	H28	1.081474
C16	C18	1.388449
C16	H29	1.081430
C17	C18	1.385468
C17	H30	1.080724
C18	H31	1.081466
C19	C22	1.511942
C19	H33	1.093306
C19	H32	1.089041
C22	H37	1.090121
C22	H36	1.090034
C22	H38	1.089831
C23	C25	1.384084
C24	C25	1.388605
C25	H39	1.079956
C26	H42	1.089965
C26	H40	1.089746
C26	H41	1.086154
C27	H44	1.089885
C27	H43	1.089251
C27	H45	1.086165

Solvation input


CPCM Dielectric	-0.04869082Eh
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	-1726.38696494	Eh
Nuclear Repulsion	3080.50468343	Eh
Electronic Energy	-4806.89164837	Eh
One Electron Energy	-8492.62292263	Eh
Two Electron Energy	3685.73127427	Eh
Potential Energy	-3446.48632486	Eh
Kinetic Energy	1720.09935992	Eh
Virial Ratio	2.00365537
Dispersion correction	-0.032674490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.08702	11.34079	-4.74623
y	-13.42115	12.19796	-1.22319
z	11.93430	-9.92395	2.01035
μ [Debye]			13.46540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38696494	Eh
Final Single Point Energy	-1726.41963943
CPCM Dielectric	-0.04869082	Eh
Nuclear Repulsion	3080.50468343	Eh
Dispersion correction	-0.032674490	Eh

Report data

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