ethametsulfuron_CONF463_gas

Title:	ethametsulfuron_CONF463_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428472
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_CONF463_gas
S	1.516513	-2.079115	0.015139
O	1.784320	-3.098119	-0.966838
O	1.079507	-2.424655	1.351563
O	2.567247	-0.298718	3.509764
O	1.040167	0.457864	2.060744
O	-4.740020	2.443553	-1.848240
O	1.283394	-0.578878	-2.564170
N	0.327847	-1.057866	-0.550856
N	-0.729205	0.322388	-2.094861
N	-1.999248	0.143793	-0.160666
N	-2.726105	1.400223	-2.015753
N	-4.077622	1.274003	-0.083957
N	-3.334067	0.054435	1.693118
C	2.963800	-1.051399	0.146344
C	3.171292	-0.243335	1.263044
C	3.927175	-1.165281	-0.842462
C	4.375559	0.437906	1.376787
C	5.112096	-0.455396	-0.727474
C	5.337162	0.340233	0.382555
C	2.120427	-0.006532	2.299275
C	0.374950	-0.464462	-1.781944
C	-1.857837	0.623556	-1.381766
C	-3.134633	0.503470	0.453885
C	-3.813129	1.683056	-1.308191
C	-4.546485	2.936549	-3.173808
C	1.658470	-0.112549	4.588095
C	-5.756470	3.767451	-3.528007
C	-2.395792	-0.768565	2.416746
H	3.752878	-1.806494	-1.693790
H	-0.439185	-0.803367	0.083140
H	4.560994	1.058385	2.243231
H	5.861017	-0.536187	-1.503162
H	6.265975	0.885605	0.482047
H	-3.632674	3.533217	-3.221624
H	-4.425079	2.102905	-3.869250
H	-4.194618	0.339688	2.125749
H	2.198127	-0.401083	5.485356
H	1.337486	0.925951	4.671347
H	0.779893	-0.747432	4.472654
H	-5.874958	4.610926	-2.848751
H	-5.642368	4.162820	-4.537103
H	-6.670209	3.174849	-3.501380
H	-1.431402	-0.274930	2.534513
H	-2.229719	-1.727416	1.924215
H	-2.806277	-0.964288	3.404099
H	-0.683672	0.741327	-3.011678

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	1.779903
S1	N8	1.666201
S1	O3	1.447895
S1	O2	1.440267
O4	C26	1.422439
O4	C20	1.322991
O5	C20	1.199801
O6	C25	1.427456
O6	C24	1.314966
O7	C21	1.204259
N8	C21	1.367452
N8	H30	1.027161
N9	C21	1.391477
N9	C22	1.368582
N9	H46	1.009028
N10	C23	1.340201
N10	C22	1.319566
N11	C24	1.327501
N11	C22	1.326288
N12	C23	1.331249
N12	C24	1.317585
N13	C28	1.442680
N13	C23	1.333081
N13	H36	1.004533
C14	C15	1.393929
C14	C16	1.385207
C15	C20	1.494713
C15	C17	1.388267
C16	C18	1.386072
C16	H29	1.079950
C17	C19	1.386621
C17	H31	1.081714
C18	C19	1.384140
C18	H32	1.081250
C19	H33	1.081676
C25	C27	1.509940
C25	H34	1.092405
C25	H35	1.092402
C26	H38	1.090158
C26	H39	1.090092
C26	H37	1.086075
C27	H41	1.089776
C27	H40	1.089439
C27	H42	1.089406
C28	H44	1.090671
C28	H43	1.089767
C28	H45	1.087047

Total SCF energy

	Value	Units
Total Energy	-1760.70115553	Eh
Nuclear Repulsion	2971.14506848	Eh
Electronic Energy	-4731.84622401	Eh
One Electron Energy	-8319.43496962	Eh
Two Electron Energy	3587.58874560	Eh
Potential Energy	-3515.13191266	Eh
Kinetic Energy	1754.43075713	Eh
Virial Ratio	2.00357404
Dispersion correction	-0.024324221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.45395	12.43648	-0.01747
y	13.65845	-12.04997	1.60848
z	3.63858	-2.57664	1.06194
μ [Debye]			4.89931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70115553	Eh
Final Single Point Energy	-1760.72547976
Nuclear Repulsion	2971.14506848	Eh
Dispersion correction	-0.024324221	Eh

Report data

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