ethoxisulfuron_CONF1278_water

Title:	ethoxisulfuron_CONF1278_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427664
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_CONF1278_water
S	2.695359	0.609591	-1.235528
O	2.803519	0.584414	0.377549
O	0.815646	-0.839707	1.439384
O	2.484061	1.964522	-1.674959
O	3.828380	-0.155101	-1.666732
O	-2.313343	2.156053	-0.652670
O	-4.500122	-1.831282	0.270921
O	1.977501	-2.334898	-1.374875
N	1.279265	-0.161339	-1.557920
N	-0.237115	-1.901019	-1.353760
N	-1.275664	0.156515	-1.054540
N	-2.376516	-1.874103	-0.573549
C	1.806010	1.249764	1.092556
C	0.770701	0.485613	1.640666
C	1.880938	2.616452	1.279249
C	-0.224364	1.148742	2.354765
C	0.889490	3.262120	2.004169
C	-0.162899	2.525144	2.524035
C	-0.016876	-1.674201	2.246878
C	1.084390	-1.522583	-1.403984
C	-1.342018	-1.161285	-0.974308
C	0.389402	-3.109095	2.030350
C	-2.336366	0.836271	-0.625295
C	-3.432974	-1.184310	-0.162762
C	-3.472970	0.204807	-0.151142
C	-1.141229	2.820447	-1.118403
C	-4.468952	-3.255941	0.334656
H	2.714029	3.171484	0.870251
H	-1.052436	0.602215	2.784334
H	0.940692	4.331298	2.153099
H	-0.948377	3.019376	3.079362
H	-1.069611	-1.525491	1.987620
H	0.104150	-1.402796	3.299736
H	0.419620	0.416544	-1.517108
H	-0.365444	-2.902734	-1.290337
H	1.431484	-3.273724	2.302723
H	-0.226700	-3.747600	2.662736
H	0.245399	-3.431846	1.000215
H	-4.332548	0.755018	0.201676
H	-0.276091	2.594737	-0.495473
H	-0.925278	2.575090	-2.158465
H	-1.355353	3.882535	-1.042557
H	-3.675291	-3.611237	0.991193
H	-5.430250	-3.550737	0.745619
H	-4.348536	-3.701862	-0.651712

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	1.644260
S1	O2	1.616895
S1	O4	1.439995
S1	O5	1.433327
O2	C13	1.396048
O3	C19	1.428818
O3	C14	1.341271
O6	C26	1.425545
O6	C23	1.320267
O7	C27	1.426425
O7	C24	1.321158
O8	C20	1.207622
N9	C20	1.383712
N9	H34	1.036631
N10	C21	1.382751
N10	C20	1.375541
N10	H35	1.011891
N11	C23	1.330943
N11	C21	1.321907
N12	C24	1.326900
N12	C21	1.318675
C13	C14	1.398648
C13	C15	1.381414
C14	C16	1.392778
C15	C17	1.387575
C15	H28	1.081379
C16	C18	1.388133
C16	H29	1.081168
C17	C18	1.385971
C17	H30	1.080714
C18	H31	1.081494
C19	C22	1.506940
C19	H32	1.094340
C19	H33	1.093992
C22	H36	1.089598
C22	H37	1.089579
C22	H38	1.089074
C23	C25	1.383993
C24	C25	1.389741
C25	H39	1.079855
C26	H41	1.090213
C26	H40	1.089702
C26	H42	1.086109
C27	H43	1.089575
C27	H45	1.089159
C27	H44	1.086227

Solvation input


CPCM Dielectric	-0.04752050Eh
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	-1726.39025067	Eh
Nuclear Repulsion	3059.70229789	Eh
Electronic Energy	-4786.09254855	Eh
One Electron Energy	-8451.07793594	Eh
Two Electron Energy	3664.98538739	Eh
Potential Energy	-3446.48485865	Eh
Kinetic Energy	1720.09460798	Eh
Virial Ratio	2.00366006
Dispersion correction	-0.031868916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.85974	12.22811	-4.63163
y	-5.16217	5.34023	0.17806
z	14.28985	-12.05485	2.23499
μ [Debye]			13.07950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.39025067	Eh
Final Single Point Energy	-1726.42211958
CPCM Dielectric	-0.0475205	Eh
Nuclear Repulsion	3059.70229789	Eh
Dispersion correction	-0.031868916	Eh

Report data

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