ethoxisulfuron_CONF1281_water

Title:	ethoxisulfuron_CONF1281_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427661
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_CONF1281_water
S	1.971950	1.798877	-0.518985
O	2.870767	0.468160	-0.408649
O	1.334475	-1.669966	-0.084759
O	2.304362	2.521434	0.679048
O	2.137846	2.380564	-1.822735
O	-1.419355	1.387312	3.632854
O	-5.148882	-0.709505	1.833616
O	-0.007623	0.524020	-2.423891
N	0.423319	1.294651	-0.313510
N	-1.588156	0.275260	-0.837699
N	-1.480125	0.856341	1.409924
N	-3.365457	-0.223188	0.489572
C	2.830587	-0.485512	-1.427274
C	2.041684	-1.621221	-1.223106
C	3.601380	-0.321512	-2.557878
C	2.045033	-2.602297	-2.209505
C	3.593946	-1.307119	-3.535763
C	2.814623	-2.437646	-3.354361
C	0.574547	-2.844220	0.194954
C	-0.351945	0.685341	-1.276445
C	-2.160710	0.308966	0.416570
C	-0.033753	-2.697572	1.565811
C	-2.063699	0.862938	2.605780
C	-3.939396	-0.199988	1.685308
C	-3.327062	0.338570	2.811377
C	-0.104132	1.902157	3.434233
C	-5.805717	-1.282229	0.704031
H	4.214874	0.562200	-2.670252
H	1.451571	-3.499101	-2.099749
H	4.195687	-1.188734	-4.425757
H	2.801338	-3.212797	-4.108685
H	1.222621	-3.724984	0.161794
H	-0.205298	-2.975814	-0.561071
H	0.031082	1.311529	0.645105
H	-2.154667	-0.158690	-1.554872
H	-0.613041	-3.590905	1.795777
H	0.730346	-2.585375	2.334510
H	-0.707790	-1.843525	1.622939
H	-3.804125	0.346080	3.780157
H	-0.098888	2.730605	2.726010
H	0.218141	2.268288	4.404556
H	0.586006	1.123494	3.107721
H	-5.253717	-2.133392	0.307197
H	-6.770718	-1.621453	1.069421
H	-5.959648	-0.549563	-0.087090

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	1.641561
S1	O2	1.609613
S1	O4	1.438009
S1	O5	1.437235
O2	C13	1.395959
O3	C19	1.426395
O3	C14	1.341027
O6	C26	1.426298
O6	C23	1.320995
O7	C27	1.426677
O7	C24	1.320780
O8	C20	1.208807
N9	C20	1.378237
N9	H34	1.035895
N10	C21	1.379183
N10	C20	1.374366
N10	H35	1.011723
N11	C23	1.330667
N11	C21	1.322712
N12	C24	1.326548
N12	C21	1.319065
C13	C14	1.397815
C13	C15	1.378145
C14	C16	1.391224
C15	C17	1.388429
C15	H28	1.081642
C16	C18	1.389271
C16	H29	1.080972
C17	C18	1.385042
C17	H30	1.080831
C18	H31	1.081684
C19	C22	1.506912
C19	H33	1.094097
C19	H32	1.094004
C22	H37	1.089648
C22	H38	1.089489
C22	H36	1.089267
C23	C25	1.383227
C24	C25	1.390334
C25	H39	1.079898
C26	H42	1.090512
C26	H40	1.089924
C26	H41	1.086020
C27	H43	1.089339
C27	H45	1.089205
C27	H44	1.086190

Solvation input


CPCM Dielectric	-0.04595925Eh
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	-1726.39057096	Eh
Nuclear Repulsion	2939.86134105	Eh
Electronic Energy	-4666.25191201	Eh
One Electron Energy	-8212.34769081	Eh
Two Electron Energy	3546.09577879	Eh
Potential Energy	-3446.48616624	Eh
Kinetic Energy	1720.09559528	Eh
Virial Ratio	2.00365967
Dispersion correction	-0.026701178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.48899	6.75381	-2.73518
y	-17.87150	14.92199	-2.94951
z	6.22505	-4.90758	1.31747
μ [Debye]			10.75890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.39057096	Eh
Final Single Point Energy	-1726.41727214
CPCM Dielectric	-0.04595925	Eh
Nuclear Repulsion	2939.86134105	Eh
Dispersion correction	-0.026701178	Eh

Report data

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