amidosulfuron_CONF171_octanol

Title:	amidosulfuron_CONF171_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429011
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H15N5O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
amidosulfuron_CONF171_octanol
S	4.182439	0.972556	0.450704
S	1.727259	-0.550692	0.817379
O	4.720706	0.089425	1.463665
O	4.982627	1.279743	-0.718592
O	1.941212	-0.053859	2.152295
O	1.798069	-1.964249	0.531447
O	0.380337	2.116752	0.696553
O	-5.943659	0.219429	-0.883388
O	-2.732940	-3.128377	-0.764311
N	2.745906	0.296265	-0.190524
N	0.240893	-0.113593	0.250013
N	-1.607421	1.267122	0.043310
N	-3.770993	0.749433	-0.429553
N	-2.144922	-0.956043	-0.374169
C	2.724598	-0.066243	-1.612783
C	3.645081	2.483977	1.190033
C	-0.274368	1.156933	0.362468
C	-2.541502	0.301284	-0.267991
C	-4.691898	-0.160661	-0.714938
C	-3.078618	-1.860185	-0.657200
C	-4.406051	-1.515293	-0.843390
C	-6.271511	1.599596	-0.747864
C	-1.369378	-3.494241	-0.567675
H	3.045094	0.783537	-2.205585
H	1.699650	-0.284060	-1.904232
H	3.348164	-0.930210	-1.831898
H	4.542913	2.981254	1.557231
H	3.163134	3.099664	0.436027
H	2.971894	2.286983	2.017724
H	-1.974051	2.208078	0.108790
H	-5.166504	-2.247864	-1.070947
H	-5.760869	2.210461	-1.492406
H	-7.344427	1.662179	-0.909498
H	-6.036606	1.975041	0.248032
H	-1.333122	-4.572708	-0.695636
H	-0.717214	-3.031221	-1.309145
H	-1.026380	-3.249407	0.438155
H	-0.421859	-0.863105	-0.013974

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	C16	1.766283
S1	N10	1.712358
S1	O4	1.449799
S1	O3	1.447668
S2	N10	1.664586
S2	N11	1.649922
S2	O6	1.443923
S2	O5	1.440354
O7	C17	1.208927
O8	C22	1.425031
O8	C19	1.318996
O9	C23	1.425420
O9	C20	1.318817
N10	C15	1.467885
N11	C17	1.375637
N11	H38	1.034745
N12	C18	1.379224
N12	C17	1.375149
N12	H30	1.011980
N13	C19	1.325814
N13	C18	1.318555
N14	C20	1.330176
N14	C18	1.322657
C15	H26	1.087789
C15	H25	1.087614
C15	H24	1.084554
C16	H27	1.090056
C16	H28	1.086217
C16	H29	1.084924
C19	C21	1.390409
C20	C21	1.384087
C21	H31	1.080153
C22	H32	1.090071
C22	H34	1.089930
C22	H33	1.086826
C23	H36	1.090634
C23	H37	1.090544
C23	H35	1.086637

Solvation input


CPCM Dielectric	-0.04181910Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1948.89271673	Eh
Nuclear Repulsion	2536.36983156	Eh
Electronic Energy	-4485.26254829	Eh
One Electron Energy	-7720.49034300	Eh
Two Electron Energy	3235.22779471	Eh
Potential Energy	-3891.37350861	Eh
Kinetic Energy	1942.48079189	Eh
Virial Ratio	2.00330089
Dispersion correction	-0.020660347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.51904	6.68839	-3.83065
y	2.21158	-1.23588	0.97571
z	-6.88955	5.04147	-1.84808
μ [Debye]			11.09147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.89271673	Eh
Final Single Point Energy	-1948.91337707
CPCM Dielectric	-0.0418191	Eh
Nuclear Repulsion	2536.36983156	Eh
Dispersion correction	-0.020660347	Eh

Report data

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