ethoxisulfuron_CONF1225_gas

Title:	ethoxisulfuron_CONF1225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427833
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_CONF1225_gas
S	2.776980	1.160742	-0.599713
O	2.677341	0.399624	0.839399
O	1.171772	-1.751131	0.900876
O	2.530822	2.563228	-0.386690
O	3.976117	0.661841	-1.184942
O	-2.290821	2.600097	-0.008565
O	-4.379717	-1.530732	-0.324015
O	2.066806	-1.417705	-2.189751
N	1.418508	0.635778	-1.386982
N	-0.133112	-1.015353	-1.889394
N	-1.198427	0.833040	-0.960844
N	-2.255339	-1.271803	-1.113875
C	1.480911	0.468506	1.521247
C	0.684540	-0.685182	1.544824
C	1.088030	1.618889	2.175772
C	-0.535983	-0.637161	2.210254
C	-0.131853	1.654129	2.840111
C	-0.939182	0.531197	2.844018
C	0.481432	-2.985233	0.972590
C	1.212205	-0.655939	-1.839561
C	-1.236005	-0.447979	-1.289923
C	1.319790	-4.027012	0.269699
C	-2.275634	1.331325	-0.362283
C	-3.327602	-0.757193	-0.529461
C	-3.402216	0.564088	-0.108999
C	-1.168470	3.417171	-0.312236
C	-4.323372	-2.880380	-0.755927
H	1.737708	2.483162	2.166557
H	-1.184485	-1.501805	2.237409
H	-0.442090	2.555638	3.349564
H	-1.895593	0.551555	3.348732
H	-0.505049	-2.898355	0.500474
H	0.320921	-3.266508	2.020155
H	0.567711	1.177791	-1.186807
H	-0.276684	-1.965048	-2.198933
H	2.281318	-4.155683	0.764453
H	0.801157	-4.985462	0.283644
H	1.511274	-3.753264	-0.766778
H	-4.280998	0.970607	0.367278
H	-1.424625	4.410107	0.046824
H	-0.266293	3.076041	0.195211
H	-0.980832	3.462068	-1.385809
H	-3.529620	-3.434465	-0.253194
H	-5.286102	-3.311949	-0.495655
H	-4.170153	-2.956149	-1.832753

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	1.655544
S1	O2	1.631034
S1	O4	1.439771
S1	O5	1.424544
O2	C13	1.378806
O3	C19	1.415881
O3	C14	1.337278
O6	C26	1.421090
O6	C23	1.317243
O7	C27	1.418193
O7	C24	1.321937
O8	C20	1.197190
N9	C20	1.384168
N9	H34	1.028447
N10	C20	1.393391
N10	C21	1.377553
N10	H35	1.009132
N11	C23	1.329262
N11	C21	1.323146
N12	C24	1.325183
N12	C21	1.322392
C13	C14	1.402055
C13	C15	1.380630
C14	C16	1.390964
C15	C17	1.389497
C15	H28	1.081265
C16	C18	1.388988
C16	H29	1.081157
C17	C18	1.383030
C17	H30	1.080975
C18	H31	1.081607
C19	C22	1.510696
C19	H32	1.097081
C19	H33	1.096482
C22	H37	1.089863
C22	H38	1.088985
C22	H36	1.088978
C23	C25	1.386359
C24	C25	1.388574
C25	H39	1.079053
C26	H42	1.090772
C26	H41	1.089860
C26	H40	1.086490
C27	H43	1.090776
C27	H45	1.090308
C27	H44	1.086666

Total SCF energy

	Value	Units
Total Energy	-1726.36488506	Eh
Nuclear Repulsion	3074.96390659	Eh
Electronic Energy	-4801.32879165	Eh
One Electron Energy	-8480.84502608	Eh
Two Electron Energy	3679.51623443	Eh
Potential Energy	-3446.51801611	Eh
Kinetic Energy	1720.15313105	Eh
Virial Ratio	2.00361116
Dispersion correction	-0.032505374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.99980	12.85476	-3.14505
y	-12.48881	11.76029	-0.72852
z	7.28279	-6.41078	0.87201
μ [Debye]			8.49982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36488506	Eh
Final Single Point Energy	-1726.39739044
Nuclear Repulsion	3074.96390659	Eh
Dispersion correction	-0.032505374	Eh

Report data

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