ethametsulfuron_CONF439_gas

Title:	ethametsulfuron_CONF439_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428488
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_CONF439_gas
S	1.793288	0.031956	1.550064
O	2.106947	-0.496650	2.852567
O	1.805271	1.458088	1.297927
O	3.018438	1.917931	-1.857847
O	1.061978	0.885434	-1.530481
O	-2.923529	2.308639	-0.288144
O	0.528549	-2.682044	1.430340
N	0.258717	-0.442155	1.108350
N	-1.478542	-1.935962	0.720505
N	-3.604982	-1.590631	0.004144
N	-2.138360	0.237561	0.232899
N	-4.339329	0.610606	-0.507276
N	-5.737974	-1.172782	-0.706374
C	2.868649	-0.755340	0.369448
C	3.081095	-0.200631	-0.891925
C	3.578744	-1.867992	0.789307
C	4.037287	-0.774873	-1.718722
C	4.508748	-2.446607	-0.060124
C	4.741510	-1.896824	-1.308839
C	2.257240	0.922815	-1.432213
C	-0.158810	-1.743752	1.118354
C	-2.438744	-1.052756	0.304885
C	-4.525266	-0.707792	-0.394644
C	-3.133657	1.017714	-0.184114
C	-1.628149	2.834164	0.022082
C	2.346186	3.044256	-2.408927
C	-1.683816	4.327669	-0.189033
C	-6.099567	-2.565893	-0.676839
H	3.407992	-2.275943	1.774554
H	-0.373868	0.266395	0.718320
H	4.226818	-0.350232	-2.695301
H	5.056927	-3.320721	0.263245
H	5.476539	-2.337493	-1.968842
H	-1.365885	2.600842	1.057015
H	-0.875616	2.376316	-0.622520
H	-6.396431	-0.487923	-1.032852
H	1.704551	3.519182	-1.666256
H	3.125618	3.738086	-2.710292
H	1.743053	2.771276	-3.275036
H	-1.922383	4.577350	-1.222419
H	-2.423979	4.797656	0.457561
H	-0.711180	4.758620	0.047751
H	-5.590270	-3.140639	-1.452158
H	-7.171650	-2.647429	-0.837066
H	-5.861531	-3.014817	0.285984
H	-1.773513	-2.900864	0.736911

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	1.780475
S1	N8	1.665773
S1	O3	1.448299
S1	O2	1.440250
O4	C26	1.422751
O4	C20	1.323194
O5	C20	1.199877
O6	C25	1.431931
O6	C24	1.312045
O7	C21	1.204238
N8	C21	1.366961
N8	H30	1.026806
N9	C21	1.391733
N9	C22	1.369226
N9	H46	1.009115
N10	C23	1.336173
N10	C22	1.319040
N11	C24	1.331599
N11	C22	1.326774
N12	C23	1.336201
N12	C24	1.312942
N13	C28	1.439576
N13	C23	1.335684
N13	H36	1.004582
C14	C15	1.394237
C14	C16	1.385103
C15	C20	1.494249
C15	C17	1.388398
C16	C18	1.386086
C16	H29	1.079950
C17	C19	1.386618
C17	H31	1.081642
C18	C19	1.384098
C18	H32	1.081269
C19	H33	1.081693
C25	C27	1.509379
C25	H34	1.092844
C25	H35	1.091532
C26	H37	1.090326
C26	H39	1.090152
C26	H38	1.086156
C27	H42	1.089865
C27	H40	1.089560
C27	H41	1.089409
C28	H43	1.091254
C28	H45	1.088679
C28	H44	1.087052

Total SCF energy

	Value	Units
Total Energy	-1760.70063082	Eh
Nuclear Repulsion	3009.36063634	Eh
Electronic Energy	-4770.06126716	Eh
One Electron Energy	-8395.88636523	Eh
Two Electron Energy	3625.82509807	Eh
Potential Energy	-3515.12928673	Eh
Kinetic Energy	1754.42865591	Eh
Virial Ratio	2.00357494
Dispersion correction	-0.024897394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.84165	8.26519	-0.57647
y	9.15881	-9.31840	-0.15960
z	-11.39671	9.40163	-1.99507
μ [Debye]			5.29409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70063082	Eh
Final Single Point Energy	-1760.72552821
Nuclear Repulsion	3009.36063634	Eh
Dispersion correction	-0.024897394	Eh

Report data

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