ethoxisulfuron_CONF1285_water

Title:	ethoxisulfuron_CONF1285_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427659
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_CONF1285_water
S	2.165736	1.517991	0.121521
O	2.428352	0.806745	-1.300559
O	0.748969	-1.209135	-1.689590
O	3.236965	1.188014	1.020087
O	1.863406	2.876083	-0.239360
O	-3.006223	3.049122	0.138043
O	-5.260035	-0.694574	1.698892
O	1.509047	-1.120273	1.435241
N	0.747477	0.892907	0.666703
N	-0.703771	-0.700059	1.515419
N	-1.838193	1.199156	0.804266
N	-2.975862	-0.703164	1.614193
C	2.941339	-0.489411	-1.355498
C	2.045495	-1.536648	-1.587096
C	4.299558	-0.697834	-1.249748
C	2.560364	-2.824638	-1.691122
C	4.802331	-1.987663	-1.360354
C	3.928375	-3.040258	-1.575300
C	-0.194933	-2.244002	-1.958382
C	0.593591	-0.362089	1.213101
C	-1.888439	-0.028105	1.294579
C	-1.543020	-1.607352	-2.177585
C	-3.001054	1.818774	0.618206
C	-4.127668	-0.076341	1.414444
C	-4.211411	1.217088	0.912434
C	-1.763310	3.681481	-0.161919
C	-5.217666	-2.037601	2.176641
H	4.963977	0.141451	-1.093089
H	1.908203	-3.670073	-1.859850
H	5.866016	-2.160843	-1.278657
H	4.306634	-4.050077	-1.659980
H	-0.225899	-2.946823	-1.120321
H	0.103436	-2.802203	-2.850513
H	-0.120592	1.428406	0.488811
H	-0.804720	-1.625724	1.911098
H	-1.536997	-0.944119	-3.042112
H	-2.281084	-2.388007	-2.357899
H	-1.872314	-1.037466	-1.309636
H	-5.156124	1.717114	0.758523
H	-1.228849	3.158306	-0.955115
H	-2.017809	4.678080	-0.510747
H	-1.131895	3.768490	0.722332
H	-4.678237	-2.114695	3.119703
H	-6.253666	-2.324151	2.333205
H	-4.767376	-2.709098	1.446274

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	1.642989
S1	O2	1.611567
S1	O5	1.437377
S1	O4	1.436606
O2	C13	1.395061
O3	C19	1.426236
O3	C14	1.341175
O6	C26	1.426425
O6	C23	1.320734
O7	C27	1.426100
O7	C24	1.321127
O8	C20	1.209235
N9	C20	1.377406
N9	H34	1.035349
N10	C21	1.379757
N10	C20	1.374325
N10	H35	1.011735
N11	C23	1.330711
N11	C21	1.322536
N12	C24	1.326448
N12	C21	1.319222
C13	C14	1.397455
C13	C15	1.378181
C14	C16	1.390982
C15	C17	1.388767
C15	H28	1.081847
C16	C18	1.389734
C16	H29	1.080992
C17	C18	1.384903
C17	H30	1.080783
C18	H31	1.081658
C19	C22	1.506888
C19	H32	1.094195
C19	H33	1.093851
C22	H36	1.089643
C22	H37	1.089346
C22	H38	1.089284
C23	C25	1.383315
C24	C25	1.389959
C25	H39	1.079906
C26	H40	1.090193
C26	H42	1.090025
C26	H41	1.086122
C27	H45	1.089544
C27	H43	1.089171
C27	H44	1.086241

Solvation input


CPCM Dielectric	-0.04601307Eh
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	-1726.39112887	Eh
Nuclear Repulsion	2924.51678396	Eh
Electronic Energy	-4650.90791283	Eh
One Electron Energy	-8181.80841912	Eh
Two Electron Energy	3530.90050629	Eh
Potential Energy	-3446.48353437	Eh
Kinetic Energy	1720.09240550	Eh
Virial Ratio	2.00366185
Dispersion correction	-0.026144211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.18042	10.77621	-3.40421
y	-12.98953	10.93974	-2.04979
z	-7.28806	6.63503	-0.65303
μ [Debye]			10.23583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.39112887	Eh
Final Single Point Energy	-1726.41727308
CPCM Dielectric	-0.04601307	Eh
Nuclear Repulsion	2924.51678396	Eh
Dispersion correction	-0.026144211	Eh

Report data

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