ethoxisulfuron_CONF1323_water

Title:	ethoxisulfuron_CONF1323_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427637
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ethoxisulfuron_CONF1323_water
S	2.124323	1.863631	-0.304306
O	2.765835	0.386940	-0.178562
O	0.814994	-1.404861	-0.053970
O	2.467454	2.474105	0.950223
O	2.504519	2.442609	-1.561908
O	-1.320631	0.998118	3.647894
O	-4.899160	-1.067068	1.537969
O	0.087521	1.165123	-2.464846
N	0.500665	1.621461	-0.256111
N	-1.522394	0.730893	-0.949581
N	-1.402772	0.888933	1.365312
N	-3.217073	-0.160060	0.281848
C	2.615873	-0.510878	-1.235266
C	1.603562	-1.470848	-1.139710
C	3.485803	-0.466480	-2.304937
C	1.477842	-2.388110	-2.178530
C	3.353908	-1.392149	-3.329667
C	2.346941	-2.341424	-3.260587
C	-0.125903	-2.447078	0.200081
C	-0.268895	1.166073	-1.310029
C	-2.061544	0.476428	0.295345
C	0.522832	-3.728309	0.674792
C	-1.945030	0.615077	2.548968
C	-3.748200	-0.422629	1.468987
C	-3.147962	-0.056929	2.668376
C	-0.065008	1.665034	3.532539
C	-5.532489	-1.494740	0.334374
H	4.270971	0.277240	-2.329903
H	0.707119	-3.145791	-2.161724
H	4.033519	-1.368307	-4.169679
H	2.231474	-3.066883	-4.054464
H	-0.759184	-2.618177	-0.674664
H	-0.766456	-2.052550	0.988262
H	0.078213	1.491343	0.683063
H	-2.085200	0.416217	-1.729209
H	1.109666	-3.558112	1.577185
H	-0.258317	-4.449890	0.914636
H	1.169597	-4.183316	-0.074962
H	-3.590495	-0.281722	3.627456
H	0.686700	1.023529	3.071801
H	-0.153768	2.598492	2.977091
H	0.243512	1.889136	4.549467
H	-4.907638	-2.191958	-0.222726
H	-6.440630	-2.001784	0.647734
H	-5.794872	-0.652913	-0.305118

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	N9	1.642326
S1	O2	1.614920
S1	O4	1.436753
S1	O5	1.435732
O2	C13	1.394700
O3	C19	1.426901
O3	C14	1.343512
O6	C26	1.426420
O6	C23	1.320694
O7	C27	1.425710
O7	C24	1.320897
O8	C20	1.208568
N9	C20	1.382152
N9	H34	1.038000
N10	C21	1.380317
N10	C20	1.374978
N10	H35	1.011727
N11	C23	1.330444
N11	C21	1.322486
N12	C24	1.326777
N12	C21	1.319298
C13	C14	1.398373
C13	C15	1.379473
C14	C16	1.391518
C15	C17	1.387203
C15	H28	1.081772
C16	C18	1.388654
C16	H29	1.080915
C17	C18	1.385596
C17	H30	1.080768
C18	H31	1.081603
C19	C22	1.512534
C19	H32	1.093389
C19	H33	1.089582
C22	H37	1.090137
C22	H36	1.089796
C22	H38	1.089710
C23	C25	1.383075
C24	C25	1.390164
C25	H39	1.079908
C26	H40	1.090355
C26	H41	1.089837
C26	H42	1.086070
C27	H43	1.089455
C27	H45	1.089251
C27	H44	1.086282

Solvation input


CPCM Dielectric	-0.04706422Eh
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	-1726.38846872	Eh
Nuclear Repulsion	2969.30154670	Eh
Electronic Energy	-4695.69001541	Eh
One Electron Energy	-8270.94673591	Eh
Two Electron Energy	3575.25672050	Eh
Potential Energy	-3446.48368892	Eh
Kinetic Energy	1720.09522020	Eh
Virial Ratio	2.00365866
Dispersion correction	-0.027545273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.63446	6.55452	-3.07995
y	-20.78739	17.66699	-3.12040
z	3.43232	-2.36879	1.06353
μ [Debye]			11.46744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38846872	Eh
Final Single Point Energy	-1726.41601399
CPCM Dielectric	-0.04706422	Eh
Nuclear Repulsion	2969.3015467	Eh
Dispersion correction	-0.027545273	Eh

Report data

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