ethametsulfuron_CONF427_gas

Title:	ethametsulfuron_CONF427_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428499
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
ethametsulfuron_CONF427_gas
S	1.877315	-0.318784	-1.510493
O	1.890653	1.127457	-1.591356
O	2.257991	-1.132558	-2.635872
O	2.944754	2.320955	1.355749
O	0.985810	1.245136	1.258246
O	-2.879816	2.319591	-0.367684
O	0.581162	-2.933699	-0.839807
N	0.315127	-0.680486	-1.056919
N	-1.435251	-2.043483	-0.363311
N	-3.551332	-1.536176	0.280857
N	-2.092991	0.184228	-0.397346
N	-4.281733	0.721912	0.275007
N	-5.677432	-0.942851	0.926783
C	2.869094	-0.811474	-0.117160
C	3.009028	0.021756	0.991204
C	3.578439	-1.997311	-0.214483
C	3.889719	-0.350833	1.997456
C	4.432899	-2.368108	0.811939
C	4.591026	-1.543947	1.912927
C	2.183812	1.252187	1.189221
C	-0.107808	-1.948534	-0.769547
C	-2.391997	-1.085867	-0.155068
C	-4.468520	-0.585197	0.481910
C	-3.083942	1.040652	-0.158377
C	-1.591844	2.760703	-0.811449
C	2.271699	3.559225	1.551533
C	-1.655634	4.261213	-0.962573
C	-6.102993	-2.282455	1.230288
H	3.464980	-2.623318	-1.087140
H	-0.326121	0.097592	-0.861051
H	4.021847	0.289802	2.859058
H	4.980022	-3.298145	0.742460
H	5.265910	-1.825009	2.710175
H	-0.829733	2.473772	-0.084743
H	-1.340223	2.286848	-1.763548
H	-6.319684	-0.180764	1.062149
H	1.661871	3.813925	0.684197
H	1.636914	3.538931	2.437643
H	3.051151	4.305182	1.677026
H	-2.404922	4.560192	-1.694743
H	-1.886661	4.748823	-0.015964
H	-0.688067	4.627748	-1.305169
H	-6.374372	-2.380208	2.282612
H	-5.292371	-2.972402	1.019739
H	-6.964128	-2.566670	0.623926
H	-1.729199	-2.985379	-0.152225

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	C14	1.779816
S1	N8	1.666430
S1	O2	1.448561
S1	O3	1.440007
O4	C26	1.422901
O4	C20	1.322509
O5	C20	1.200010
O6	C25	1.431914
O6	C24	1.311931
O7	C21	1.204228
N8	C21	1.367261
N8	H30	1.027117
N9	C21	1.391455
N9	C22	1.369583
N9	H46	1.009025
N10	C23	1.336420
N10	C22	1.317902
N11	C24	1.331372
N11	C22	1.327119
N12	C23	1.336500
N12	C24	1.313058
N13	C28	1.437970
N13	C23	1.336898
N13	H36	1.005777
C14	C15	1.393673
C14	C16	1.385226
C15	C20	1.494708
C15	C17	1.388158
C16	C18	1.386050
C16	H29	1.079948
C17	C19	1.386542
C17	H31	1.081771
C18	C19	1.384348
C18	H32	1.081268
C19	H33	1.081697
C25	C27	1.509450
C25	H35	1.092861
C25	H34	1.091441
C26	H37	1.090428
C26	H38	1.090209
C26	H39	1.086161
C27	H42	1.089911
C27	H41	1.089590
C27	H40	1.089447
C28	H43	1.091141
C28	H45	1.090874
C28	H44	1.085111

Total SCF energy

	Value	Units
Total Energy	-1760.70018082	Eh
Nuclear Repulsion	3014.46058884	Eh
Electronic Energy	-4775.16076966	Eh
One Electron Energy	-8406.05880730	Eh
Two Electron Energy	3630.89803764	Eh
Potential Energy	-3515.12845047	Eh
Kinetic Energy	1754.42826965	Eh
Virial Ratio	2.00357490
Dispersion correction	-0.025047688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.40451	8.73615	-0.66836
y	11.70803	-11.40010	0.30793
z	8.78617	-6.80886	1.97731
μ [Debye]			5.36270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70018082	Eh
Final Single Point Energy	-1760.72522851
Nuclear Repulsion	3014.46058884	Eh
Dispersion correction	-0.025047688	Eh

Report data

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