ethametsulfuron_CONF475_water

Title:	ethametsulfuron_CONF475_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428382
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_CONF475_water
S	1.414381	-2.409739	0.184847
O	1.785194	-3.591987	-0.562760
O	0.973536	-2.541797	1.563054
O	1.891034	0.379311	3.065168
O	0.579080	0.616687	1.269994
O	-3.972217	2.953312	-1.492404
O	1.230166	-1.257365	-2.526628
N	0.142944	-1.656035	-0.572730
N	-0.694875	-0.145653	-2.123516
N	-2.011868	-0.228183	-0.217599
N	-2.324234	1.423803	-1.862819
N	-3.644503	1.450444	0.097607
N	-3.246676	-0.132233	1.700661
C	2.775242	-1.270526	0.140580
C	2.805504	-0.162927	0.990396
C	3.860760	-1.589666	-0.658742
C	3.953875	0.615132	1.027587
C	4.992313	-0.788520	-0.625131
C	5.039291	0.307498	0.218906
C	1.623878	0.298115	1.778163
C	0.293289	-1.043266	-1.786297
C	-1.716207	0.361999	-1.356098
C	-2.964502	0.376513	0.508479
C	-3.286914	1.905469	-1.086413
C	-3.659404	3.565553	-2.753797
C	0.859832	0.898171	3.912599
C	-4.603495	4.725423	-2.937933
C	-2.569704	-1.273375	2.268116
H	3.838763	-2.458340	-1.299905
H	-0.645893	-1.327692	0.012232
H	3.999679	1.478915	1.676954
H	5.837135	-1.031821	-1.253732
H	5.923037	0.929163	0.254918
H	-2.622478	3.904568	-2.751251
H	-3.775735	2.837422	-3.557612
H	-3.969791	0.321361	2.233813
H	0.616204	1.926903	3.651173
H	-0.040000	0.285988	3.860813
H	1.259684	0.864761	4.920696
H	-5.643262	4.399478	-2.965120
H	-4.490092	5.468071	-2.148108
H	-4.382760	5.213187	-3.886874
H	-2.965696	-1.438909	3.265112
H	-1.496942	-1.104229	2.356305
H	-2.732862	-2.178873	1.683921
H	-0.548416	0.320606	-3.009452

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	1.775305
S1	N8	1.660887
S1	O3	1.453010
S1	O2	1.447111
O4	C26	1.432038
O4	C20	1.316946
O5	C20	1.204710
O6	C25	1.436594
O6	C24	1.316223
O7	C21	1.213123
N8	C21	1.367784
N8	H30	1.035497
N9	C21	1.376915
N9	C22	1.374685
N9	H46	1.011796
N10	C23	1.341774
N10	C22	1.316021
N11	C24	1.327238
N11	C22	1.324345
N12	C23	1.335869
N12	C24	1.317885
N13	C28	1.443087
N13	C23	1.326553
N13	H36	1.006426
C14	C15	1.396381
C14	C16	1.385321
C15	C20	1.493110
C15	C17	1.387629
C16	C18	1.386859
C16	H29	1.079893
C17	C19	1.388068
C17	H31	1.081618
C18	C19	1.384146
C18	H32	1.080768
C19	H33	1.081097
C25	C27	1.506822
C25	H34	1.090941
C25	H35	1.090792
C26	H38	1.089563
C26	H37	1.089031
C26	H39	1.085015
C27	H41	1.090050
C27	H40	1.089998
C27	H42	1.089553
C28	H45	1.089877
C28	H44	1.089590
C28	H43	1.085455

Solvation input


CPCM Dielectric	-0.05447204Eh
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	-1760.73062294	Eh
Nuclear Repulsion	3035.36494963	Eh
Electronic Energy	-4796.09557257	Eh
One Electron Energy	-8449.23617256	Eh
Two Electron Energy	3653.14059999	Eh
Potential Energy	-3515.12143995	Eh
Kinetic Energy	1754.39081702	Eh
Virial Ratio	2.00361368
Dispersion correction	-0.026036560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.05785	11.06056	0.00271
y	18.14768	-15.19534	2.95234
z	3.51463	-2.19075	1.32388
μ [Debye]			8.22419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.73062294	Eh
Final Single Point Energy	-1760.7566595
CPCM Dielectric	-0.05447204	Eh
Nuclear Repulsion	3035.36494963	Eh
Dispersion correction	-0.026036560	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License