ethametsulfuron_CONF426_water

Title:	ethametsulfuron_CONF426_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428404
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_CONF426_water
S	2.135254	0.030293	-1.444712
O	2.247032	1.473079	-1.329937
O	2.551522	-0.622570	-2.666755
O	3.095685	2.182741	1.765590
O	1.097414	1.213946	1.488166
O	-5.468090	-0.428130	0.663128
O	0.683016	-2.537557	-1.307704
N	0.524953	-0.274318	-1.176424
N	-1.308856	-1.634105	-0.753611
N	-1.834818	0.608803	-0.497702
N	-3.404489	-1.088451	-0.057229
N	-4.009438	1.176519	0.235236
N	-2.447264	2.788496	-0.204149
C	2.994342	-0.715607	-0.085833
C	3.073147	-0.060311	1.143279
C	3.657922	-1.912413	-0.305364
C	3.835285	-0.629496	2.153461
C	4.395673	-2.479477	0.722590
C	4.484381	-1.838768	1.946913
C	2.301093	1.178840	1.459955
C	0.021354	-1.542450	-1.098844
C	-2.209879	-0.651816	-0.424715
C	-2.773558	1.503911	-0.151892
C	-4.252707	-0.118475	0.260624
C	-5.893925	-1.799480	0.702899
C	2.476584	3.415036	2.151775
C	-6.345144	-2.291908	-0.651220
C	-1.146068	3.271655	-0.601149
H	3.613259	-2.401839	-1.266842
H	-0.098700	0.503158	-0.900554
H	3.911520	-0.138230	3.114051
H	4.906076	-3.417781	0.558027
H	5.064526	-2.275182	2.747984
H	-5.106643	-2.429111	1.115457
H	-6.725194	-1.800049	1.405658
H	-3.155247	3.452465	0.062044
H	1.880581	3.291939	3.054928
H	3.290062	4.106664	2.345567
H	1.851294	3.808935	1.351225
H	-6.727689	-3.307666	-0.548644
H	-7.148403	-1.673270	-1.051490
H	-5.530027	-2.315385	-1.372988
H	-1.160425	4.355878	-0.550734
H	-0.899652	2.985124	-1.623255
H	-0.361560	2.913002	0.064248
H	-1.657891	-2.581399	-0.687723

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	1.772273
S1	N8	1.660673
S1	O2	1.451654
S1	O3	1.446685
O4	C26	1.432123
O4	C20	1.316285
O5	C20	1.204521
O6	C25	1.436495
O6	C24	1.317214
O7	C21	1.213119
N8	C21	1.366671
N8	H30	1.034174
N9	C21	1.377333
N9	C22	1.372919
N9	H46	1.011698
N10	C23	1.342399
N10	C22	1.317254
N11	C24	1.327162
N11	C22	1.323929
N12	C23	1.335834
N12	C24	1.317890
N13	C28	1.443663
N13	C23	1.326408
N13	H36	1.006456
C14	C15	1.395113
C14	C16	1.385957
C15	C20	1.493937
C15	C17	1.387549
C16	C18	1.386552
C16	H29	1.079802
C17	C19	1.387922
C17	H31	1.081613
C18	C19	1.384682
C18	H32	1.080744
C19	H33	1.081083
C25	C27	1.509875
C25	H34	1.089244
C25	H35	1.088521
C26	H39	1.089506
C26	H37	1.089063
C26	H38	1.085196
C27	H40	1.090242
C27	H41	1.090025
C27	H42	1.088998
C28	H44	1.089735
C28	H45	1.089421
C28	H43	1.085489

Solvation input


CPCM Dielectric	-0.05447812Eh
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	-1760.73141870	Eh
Nuclear Repulsion	3003.05461966	Eh
Electronic Energy	-4763.78603836	Eh
One Electron Energy	-8384.61440558	Eh
Two Electron Energy	3620.82836723	Eh
Potential Energy	-3515.11293120	Eh
Kinetic Energy	1754.38151251	Eh
Virial Ratio	2.00361946
Dispersion correction	-0.025314791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.34696	12.88597	-0.46098
y	3.30418	-2.69720	0.60698
z	7.68318	-4.93850	2.74468
μ [Debye]			7.24043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.7314187	Eh
Final Single Point Energy	-1760.75673349
CPCM Dielectric	-0.05447812	Eh
Nuclear Repulsion	3003.05461966	Eh
Dispersion correction	-0.025314791	Eh

Report data

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