ethametsulfuron_CONF469_gas

Title:	ethametsulfuron_CONF469_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428467
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_CONF469_gas
S	1.831097	-0.115331	-1.411207
O	1.844225	1.332805	-1.362014
O	2.074634	-0.817378	-2.646184
O	1.316661	1.070744	1.478253
O	3.229715	2.175845	1.823250
O	-2.955444	2.453990	-0.538464
O	0.563694	-2.771597	-0.701600
N	0.314283	-0.510535	-0.840735
N	-1.437800	-1.871794	-0.165659
N	-3.585506	-1.361337	0.371169
N	-2.119636	0.344074	-0.326041
N	-4.351078	0.881447	0.177873
N	-5.725874	-0.774574	0.916274
C	2.972017	-0.749091	-0.199721
C	3.307938	-0.030778	0.948516
C	3.634198	-1.923388	-0.523733
C	4.343403	-0.503099	1.745305
C	4.636531	-2.399524	0.305537
C	4.997542	-1.684005	1.433912
C	2.634674	1.213300	1.431046
C	-0.113701	-1.782449	-0.595928
C	-2.411785	-0.919406	-0.035477
C	-4.519185	-0.411060	0.478761
C	-3.142384	1.192262	-0.225120
C	-1.710391	2.879965	-1.102479
C	0.574747	2.188285	1.948520
C	-1.563031	2.509786	-2.562009
C	-6.084967	-2.126876	1.257455
H	3.373026	-2.459803	-1.423547
H	-0.350892	0.255481	-0.690768
H	4.632503	0.061173	2.621477
H	5.142897	-3.321595	0.055592
H	5.793854	-2.039853	2.073616
H	-1.725881	3.962529	-0.984658
H	-0.869488	2.499717	-0.520815
H	-6.412351	-0.042548	0.964474
H	0.841438	2.442555	2.974518
H	0.731948	3.063799	1.318137
H	-0.469551	1.889858	1.908841
H	-2.373785	2.924410	-3.159789
H	-0.622642	2.913851	-2.936059
H	-1.535694	1.431998	-2.713458
H	-7.100346	-2.125854	1.643853
H	-5.426663	-2.533368	2.023634
H	-6.045965	-2.789548	0.392835
H	-1.735292	-2.811724	0.050493

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	1.780744
S1	N8	1.668038
S1	O2	1.449031
S1	O3	1.441301
O4	C26	1.421438
O4	C20	1.326540
O5	C20	1.197660
O6	C25	1.431686
O6	C24	1.313426
O7	C21	1.203513
N8	C21	1.364136
N8	H30	1.025538
N9	C21	1.395117
N9	C22	1.368443
N9	H46	1.009303
N10	C23	1.336547
N10	C22	1.318440
N11	C24	1.332524
N11	C22	1.328970
N12	C23	1.337673
N12	C24	1.311469
N13	C28	1.440164
N13	C23	1.334038
N13	H36	1.004707
C14	C15	1.395444
C14	C16	1.386521
C15	C20	1.494607
C15	C17	1.389298
C16	C18	1.385303
C16	H29	1.079637
C17	C19	1.385425
C17	H31	1.081508
C18	C19	1.384025
C18	H32	1.081246
C19	H33	1.081648
C25	C27	1.512936
C25	H35	1.090889
C25	H34	1.089067
C26	H38	1.090238
C26	H37	1.090160
C26	H39	1.086826
C27	H41	1.089731
C27	H40	1.089301
C27	H42	1.088720
C28	H45	1.090056
C28	H44	1.088866
C28	H43	1.086416

Total SCF energy

	Value	Units
Total Energy	-1760.69651681	Eh
Nuclear Repulsion	3044.38167058	Eh
Electronic Energy	-4805.07818739	Eh
One Electron Energy	-8465.05751142	Eh
Two Electron Energy	3659.97932403	Eh
Potential Energy	-3515.13704587	Eh
Kinetic Energy	1754.44052906	Eh
Virial Ratio	2.00356580
Dispersion correction	-0.027081907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.15057	11.31791	-1.83265
y	4.05984	-4.78120	-0.72136
z	4.18303	-2.72680	1.45623
μ [Debye]			6.22589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.69651681	Eh
Final Single Point Energy	-1760.72359872
Nuclear Repulsion	3044.38167058	Eh
Dispersion correction	-0.027081907	Eh

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