ethametsulfuron_CONF532_water

Title:	ethametsulfuron_CONF532_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428367
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_CONF532_water
S	1.624583	0.529673	-0.550078
O	1.470560	1.936153	-0.234765
O	2.092997	0.128682	-1.863089
O	4.497246	1.321684	-0.942615
O	5.392950	-0.649811	-1.515657
O	-3.463668	2.233543	0.335994
O	0.686444	-2.251141	-0.781163
N	0.115797	-0.109814	-0.285616
N	-1.495748	-1.776049	-0.465664
N	-3.757512	-1.661812	-0.342339
N	-2.469002	0.288729	-0.032096
N	-4.816776	0.418223	0.087870
N	-6.033802	-1.490745	-0.167107
C	2.641259	-0.270998	0.668873
C	3.992372	-0.495078	0.403422
C	2.068291	-0.695970	1.856259
C	4.748942	-1.198573	1.330202
C	2.846211	-1.368872	2.786726
C	4.179812	-1.630403	2.518935
C	4.692232	0.025778	-0.805295
C	-0.168789	-1.427426	-0.535192
C	-2.617018	-1.004892	-0.269455
C	-4.842871	-0.907987	-0.142211
C	-3.621389	0.945930	0.126348
C	-4.623546	3.068778	0.490436
C	5.039537	1.953749	-2.105985
C	-4.139826	4.480169	0.700581
C	-6.253847	-2.886952	-0.457796
H	1.020315	-0.528565	2.063321
H	-0.671967	0.527867	-0.085997
H	5.794913	-1.390048	1.132285
H	2.399481	-1.698799	3.713894
H	4.783204	-2.168900	3.236228
H	-5.245721	2.998332	-0.402870
H	-5.212795	2.726224	1.341988
H	-6.835148	-0.888893	-0.069680
H	4.637511	1.512105	-3.016887
H	4.737564	2.994406	-2.045352
H	6.126642	1.892086	-2.117439
H	-3.558945	4.839079	-0.149012
H	-5.003521	5.134836	0.813051
H	-3.534278	4.570403	1.602337
H	-7.267267	-3.141133	-0.160884
H	-5.567426	-3.519238	0.100014
H	-6.141206	-3.107567	-1.520658
H	-1.674318	-2.757165	-0.636534

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	1.777792
S1	N8	1.659915
S1	O3	1.450587
S1	O2	1.449597
O4	C26	1.430739
O4	C20	1.317668
O5	C20	1.205006
O6	C25	1.437632
O6	C24	1.314068
O7	C21	1.212614
N8	C21	1.370904
N8	H30	1.032984
N9	C22	1.374928
N9	C21	1.373751
N9	H46	1.011767
N10	C23	1.336528
N10	C22	1.318174
N11	C24	1.336044
N11	C22	1.323519
N12	C23	1.346273
N12	C24	1.307251
N13	C28	1.443022
N13	C23	1.326101
N13	H36	1.006913
C14	C15	1.395056
C14	C16	1.385200
C15	C20	1.490668
C15	C17	1.387885
C16	C18	1.386984
C16	H29	1.081274
C17	C19	1.386893
C17	H31	1.081614
C18	C19	1.385136
C18	H32	1.080768
C19	H33	1.081004
C25	C27	1.506709
C25	H34	1.090899
C25	H35	1.090733
C26	H37	1.089228
C26	H39	1.088913
C26	H38	1.085279
C27	H40	1.089976
C27	H42	1.089952
C27	H41	1.089590
C28	H45	1.091345
C28	H44	1.087249
C28	H43	1.086179

Solvation input


CPCM Dielectric	-0.06446470Eh
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	-1760.73168484	Eh
Nuclear Repulsion	2904.86439250	Eh
Electronic Energy	-4665.59607734	Eh
One Electron Energy	-8188.71467461	Eh
Two Electron Energy	3523.11859727	Eh
Potential Energy	-3515.10210293	Eh
Kinetic Energy	1754.37041809	Eh
Virial Ratio	2.00362595
Dispersion correction	-0.021957407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.49207	14.86004	-4.63203
y	7.87811	-7.95065	-0.07253
z	4.81561	-2.17269	2.64292
μ [Debye]			13.55663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.73168484	Eh
Final Single Point Energy	-1760.75364225
CPCM Dielectric	-0.0644647	Eh
Nuclear Repulsion	2904.8643925	Eh
Dispersion correction	-0.021957407	Eh

Report data

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