ethametsulfuron_CONF468_water

Title:	ethametsulfuron_CONF468_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428385
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_CONF468_water
S	1.881907	-0.136513	-1.483663
O	1.915556	1.315338	-1.442767
O	2.186375	-0.822856	-2.721379
O	1.190446	1.045715	1.438579
O	3.084278	2.215294	1.646763
O	-2.849828	2.462155	-0.472662
O	0.607751	-2.766963	-0.937035
N	0.337328	-0.512673	-1.012759
N	-1.390866	-1.900708	-0.337377
N	-3.491338	-1.370597	0.352167
N	-2.045340	0.327032	-0.399708
N	-4.220929	0.891688	0.284318
N	-5.575578	-0.764194	1.069644
C	2.953537	-0.770446	-0.222187
C	3.191623	-0.051437	0.950818
C	3.648289	-1.938601	-0.497860
C	4.148138	-0.527176	1.837645
C	4.578080	-2.413674	0.413840
C	4.829107	-1.707325	1.577627
C	2.494237	1.206987	1.352226
C	-0.092199	-1.788618	-0.784357
C	-2.344167	-0.936418	-0.118481
C	-4.403813	-0.410402	0.560257
C	-3.037691	1.188105	-0.193916
C	-1.641547	2.899603	-1.115843
C	0.423283	2.159331	1.909070
C	-1.615865	2.586753	-2.592808
C	-5.940556	-2.119120	1.406789
H	3.482907	-2.477821	-1.418457
H	-0.334297	0.251386	-0.836542
H	4.354256	0.020042	2.747508
H	5.112297	-3.328893	0.201690
H	5.561077	-2.067607	2.286934
H	-1.630967	3.975423	-0.954042
H	-0.767656	2.489071	-0.609679
H	-6.254817	-0.033304	1.202149
H	0.703266	2.421663	2.928497
H	0.544788	3.030323	1.266582
H	-0.612329	1.833835	1.899468
H	-0.715060	3.023466	-3.024472
H	-1.596453	1.517386	-2.797588
H	-2.473869	3.021791	-3.104582
H	-6.919878	-2.094690	1.874974
H	-5.238135	-2.562525	2.110688
H	-5.999398	-2.758415	0.525939
H	-1.680888	-2.848879	-0.134929

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	1.772451
S1	N8	1.658002
S1	O2	1.452817
S1	O3	1.447656
O4	C26	1.431797
O4	C20	1.316562
O5	C20	1.204817
O6	C25	1.437006
O6	C24	1.317648
O7	C21	1.212600
N8	C21	1.365539
N8	H30	1.032433
N9	C21	1.378003
N9	C22	1.373519
N9	H46	1.011991
N10	C23	1.340853
N10	C22	1.313782
N11	C24	1.329871
N11	C22	1.328417
N12	C23	1.343513
N12	C24	1.310200
N13	C28	1.443156
N13	C23	1.325774
N13	H36	1.006540
C14	C15	1.396281
C14	C16	1.386817
C15	C20	1.493689
C15	C17	1.388420
C16	C18	1.386147
C16	H29	1.079633
C17	C19	1.387112
C17	H31	1.081565
C18	C19	1.384321
C18	H32	1.080750
C19	H33	1.081064
C25	C27	1.509954
C25	H35	1.090149
C25	H34	1.087971
C26	H37	1.089238
C26	H38	1.089120
C26	H39	1.085602
C27	H40	1.090184
C27	H42	1.089652
C27	H41	1.088971
C28	H45	1.089980
C28	H44	1.088796
C28	H43	1.085756

Solvation input


CPCM Dielectric	-0.05675793Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1760.72982668	Eh
Nuclear Repulsion	3056.31565332	Eh
Electronic Energy	-4817.04548000	Eh
One Electron Energy	-8489.81155473	Eh
Two Electron Energy	3672.76607473	Eh
Potential Energy	-3515.10665100	Eh
Kinetic Energy	1754.37682432	Eh
Virial Ratio	2.00362123
Dispersion correction	-0.027376247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.65531	10.92064	-2.73467
y	4.22655	-5.39631	-1.16976
z	5.15181	-2.53270	2.61911
μ [Debye]			10.07350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.72982668	Eh
Final Single Point Energy	-1760.75720293
CPCM Dielectric	-0.05675793	Eh
Nuclear Repulsion	3056.31565332	Eh
Dispersion correction	-0.027376247	Eh

Report data

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