ethoxisulfuron_CONF1318_water

Title:	ethoxisulfuron_CONF1318_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427642
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_CONF1318_water
S	2.290444	1.709176	-0.190295
O	2.898999	0.221432	-0.335767
O	1.020529	-1.622329	0.011288
O	2.673857	2.099800	1.139157
O	2.664085	2.489490	-1.337732
O	-1.323851	0.830129	3.668680
O	-4.880098	-1.053890	1.357736
O	0.196960	1.423058	-2.400753
N	0.665616	1.487700	-0.156159
N	-1.396050	0.784169	-0.941117
N	-1.330101	0.813168	1.382048
N	-3.134995	-0.139247	0.199192
C	2.504979	-0.541833	-1.435902
C	1.513557	-1.506819	-1.231065
C	3.102506	-0.353126	-2.664396
C	1.110338	-2.266638	-2.325711
C	2.697107	-1.124137	-3.743900
C	1.697548	-2.067172	-3.567942
C	0.131794	-2.705312	0.285004
C	-0.139763	1.245053	-1.254399
C	-1.967146	0.468412	0.275458
C	-0.113384	-2.756745	1.770650
C	-1.924961	0.516118	2.534904
C	-3.716548	-0.429368	1.355953
C	-3.154824	-0.114670	2.588216
C	-0.040514	1.451239	3.622706
C	-5.457486	-1.451884	0.115189
H	3.885079	0.384713	-2.777644
H	0.338084	-3.016085	-2.224514
H	3.159612	-0.984679	-4.710758
H	1.366416	-2.667857	-4.404349
H	0.576200	-3.645719	-0.053864
H	-0.807508	-2.568881	-0.259712
H	0.232924	1.298870	0.766734
H	-1.966336	0.570092	-1.749025
H	0.810562	-2.923882	2.323709
H	-0.577233	-1.844122	2.141775
H	-0.790329	-3.581481	1.990476
H	-3.637273	-0.359024	3.522916
H	0.237675	1.627533	4.657570
H	0.705107	0.797469	3.168377
H	-0.071799	2.405274	3.097116
H	-6.378239	-1.966859	0.373754
H	-5.691241	-0.594229	-0.514261
H	-4.805879	-2.134243	-0.429222

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	1.640208
S1	O2	1.613965
S1	O4	1.437719
S1	O5	1.437049
O2	C13	1.395751
O3	C19	1.427453
O3	C14	1.341589
O6	C26	1.426480
O6	C23	1.321130
O7	C27	1.426779
O7	C24	1.320560
O8	C20	1.207972
N9	C20	1.383345
N9	H34	1.036634
N10	C21	1.380546
N10	C20	1.374342
N10	H35	1.011815
N11	C23	1.330855
N11	C21	1.322582
N12	C24	1.326827
N12	C21	1.318688
C13	C14	1.398597
C13	C15	1.379074
C14	C16	1.392178
C15	C17	1.387132
C15	H28	1.081505
C16	C18	1.388431
C16	H29	1.080874
C17	C18	1.385422
C17	H30	1.080821
C18	H31	1.081687
C19	C22	1.506619
C19	H33	1.094357
C19	H32	1.093935
C22	H36	1.089718
C22	H38	1.089389
C22	H37	1.088931
C23	C25	1.383220
C24	C25	1.390338
C25	H39	1.079875
C26	H41	1.090771
C26	H42	1.089682
C26	H40	1.086007
C27	H45	1.089307
C27	H44	1.089229
C27	H43	1.086205

Solvation input


CPCM Dielectric	-0.04669327Eh
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	-1726.38942632	Eh
Nuclear Repulsion	2985.94427426	Eh
Electronic Energy	-4712.33370058	Eh
One Electron Energy	-8304.17785420	Eh
Two Electron Energy	3591.84415362	Eh
Potential Energy	-3446.48360256	Eh
Kinetic Energy	1720.09417625	Eh
Virial Ratio	2.00365983
Dispersion correction	-0.028406775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.37668	9.00340	-3.37329
y	-18.28820	15.19853	-3.08967
z	4.86172	-4.08278	0.77895
μ [Debye]			11.79457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38942632	Eh
Final Single Point Energy	-1726.41783309
CPCM Dielectric	-0.04669327	Eh
Nuclear Repulsion	2985.94427426	Eh
Dispersion correction	-0.028406775	Eh

Report data

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