amidosulfuron_CONF153_octanol

Title:	amidosulfuron_CONF153_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429017
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_CONF153_octanol
S	2.225925	0.723593	1.790111
S	2.303960	-0.667046	-0.763108
O	2.316576	2.120137	2.162293
O	0.941541	0.054655	1.811422
O	2.287232	-1.889719	0.004373
O	3.093301	-0.566525	-1.962368
O	1.045096	1.655257	-2.091576
O	-5.409656	0.806844	-0.194253
O	-2.451276	-2.596431	0.908398
N	2.793297	0.614038	0.200763
N	0.718289	-0.359539	-1.083649
N	-1.056407	1.069791	-1.509391
N	-3.232585	0.935312	-0.863907
N	-1.737497	-0.799129	-0.306164
C	3.934376	1.431441	-0.227664
C	3.398926	-0.196994	2.737712
C	0.295564	0.844133	-1.598399
C	-2.046130	0.359786	-0.861506
C	-4.199650	0.282217	-0.234953
C	-2.714070	-1.441847	0.327227
C	-4.002456	-0.939972	0.398138
C	-5.636430	2.067130	-0.819889
C	-1.117097	-3.098713	0.875311
H	3.745031	1.847504	-1.212237
H	4.862074	0.863189	-0.232492
H	4.038223	2.265144	0.460433
H	3.095589	-0.142106	3.782943
H	3.404154	-1.232699	2.407272
H	4.386821	0.244812	2.623199
H	-1.356602	1.948570	-1.911119
H	-4.796925	-1.460141	0.913000
H	-5.457803	2.022527	-1.894373
H	-6.683303	2.297720	-0.640584
H	-5.016934	2.851596	-0.385000
H	-0.421854	-2.424287	1.376271
H	-1.144423	-4.040487	1.417082
H	-0.782773	-3.290535	-0.144986
H	0.006865	-0.927698	-0.593733

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	1.766737
S1	N10	1.691136
S1	O4	1.448301
S1	O3	1.448127
S2	N10	1.676208
S2	N11	1.646712
S2	O5	1.443688
S2	O6	1.439232
O7	C17	1.209522
O8	C22	1.425190
O8	C19	1.319471
O9	C23	1.425979
O9	C20	1.319047
N10	C15	1.467569
N11	C17	1.375678
N11	H38	1.033899
N12	C18	1.379643
N12	C17	1.373561
N12	H30	1.011808
N13	C19	1.325644
N13	C18	1.318678
N14	C20	1.329649
N14	C18	1.321644
C15	H25	1.087914
C15	H26	1.085966
C15	H24	1.085516
C16	H27	1.089740
C16	H29	1.088229
C16	H28	1.087154
C19	C21	1.390480
C20	C21	1.384502
C21	H31	1.080204
C22	H32	1.090144
C22	H34	1.090087
C22	H33	1.086860
C23	H37	1.090676
C23	H35	1.090493
C23	H36	1.086831

Solvation input


CPCM Dielectric	-0.03873912Eh
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	-1948.89416119	Eh
Nuclear Repulsion	2612.98095327	Eh
Electronic Energy	-4561.87511446	Eh
One Electron Energy	-7874.70743230	Eh
Two Electron Energy	3312.83231784	Eh
Potential Energy	-3891.37874207	Eh
Kinetic Energy	1942.48458088	Eh
Virial Ratio	2.00329968
Dispersion correction	-0.022021957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.79657	1.20754	-0.58903
y	0.46128	-0.76336	-0.30208
z	5.31140	-4.04484	1.26656
μ [Debye]			3.63253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.89416119	Eh
Final Single Point Energy	-1948.91618315
CPCM Dielectric	-0.03873912	Eh
Nuclear Repulsion	2612.98095327	Eh
Dispersion correction	-0.022021957	Eh

Report data

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