azimsulfuron_CONF14_octanol

Title:	azimsulfuron_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427312
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16N10O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
azimsulfuron_CONF14_octanol
S	-2.020459	0.980497	1.452517
O	-1.871598	-0.065447	2.437740
O	-2.684948	2.210421	1.811376
O	-1.127524	2.777369	-0.671520
O	5.186674	0.597655	-1.738777
O	3.068693	-1.011427	2.064331
N	-3.866717	0.846121	-0.602596
N	-0.481180	1.300522	0.926770
N	-4.266074	0.086661	-1.605595
N	-1.379279	-2.997349	-1.031789
N	-0.370774	-1.659068	0.387415
N	-0.257818	-3.490286	-0.584141
N	1.021609	2.091777	-0.660343
N	0.358694	-2.716252	0.258553
N	3.108430	1.362119	-1.189034
N	2.035296	0.542632	0.744420
C	-2.803590	0.302870	0.029012
C	-2.501773	-0.885127	-0.620821
C	-3.461835	-0.955488	-1.637008
C	-1.435246	-1.836924	-0.406841
C	-4.576379	2.085238	-0.346636
C	-0.256788	2.105833	-0.160755
C	2.100103	1.291710	-0.340798
C	0.243267	-4.787326	-0.972827
C	4.145877	0.580393	-0.926480
C	3.079996	-0.240538	0.994495
C	4.194020	-0.270907	0.171334
C	5.151791	1.447579	-2.882186
C	1.986323	-0.909335	2.987790
H	-3.581362	-1.723558	-2.384895
H	0.275090	0.661746	1.214614
H	-5.069693	2.061680	0.621101
H	-5.327185	2.178539	-1.124079
H	-3.901904	2.934082	-0.398895
H	0.309605	-4.840039	-2.055978
H	-0.423622	-5.563903	-0.606805
H	1.229175	-4.915753	-0.538442
H	5.044753	-0.904850	0.374369
H	6.091742	1.278605	-3.401229
H	5.080627	2.498751	-2.602161
H	4.325039	1.196655	-3.546948
H	2.219643	-1.606451	3.788404
H	1.035567	-1.193508	2.538657
H	1.910215	0.095568	3.404776
H	1.151093	2.668963	-1.481153

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	C17	1.760352
S1	N8	1.657771
S1	O2	1.444584
S1	O3	1.443274
O4	C22	1.212445
O5	C28	1.425122
O5	C25	1.320372
O6	C29	1.426438
O6	C26	1.318691
N7	C21	1.450706
N7	C17	1.350663
N7	N9	1.319952
N8	C22	1.371710
N8	H31	1.030938
N9	C19	1.316762
N10	C20	1.319196
N10	N12	1.304243
N11	C20	1.339991
N11	N14	1.290878
N12	C24	1.443771
N12	N14	1.299750
N13	C23	1.380350
N13	C22	1.372620
N13	H45	1.011750
N15	C25	1.325265
N15	C23	1.319540
N16	C26	1.329395
N16	C23	1.320233
C17	C18	1.387340
C18	C20	1.445401
C18	C19	1.399752
C19	H30	1.078681
C21	H32	1.086475
C21	H34	1.085442
C21	H33	1.084819
C24	H36	1.087099
C24	H35	1.086460
C24	H37	1.084988
C25	C27	1.390045
C26	C27	1.385484
C27	H38	1.080210
C28	H40	1.090156
C28	H41	1.090133
C28	H39	1.086952
C29	H44	1.090642
C29	H43	1.089225
C29	H42	1.086918

Solvation input


CPCM Dielectric	-0.03894509Eh
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	-1826.98890309	Eh
Nuclear Repulsion	3241.88149041	Eh
Electronic Energy	-5068.87039350	Eh
One Electron Energy	-8949.21026118	Eh
Two Electron Energy	3880.33986768	Eh
Potential Energy	-3647.57977535	Eh
Kinetic Energy	1820.59087226	Eh
Virial Ratio	2.00351426
Dispersion correction	-0.026231690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.80634	-7.42034	2.38600
y	-5.14596	3.17281	-1.97315
z	-6.04498	4.24839	-1.79659
μ [Debye]			9.09881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98890309	Eh
Final Single Point Energy	-1827.01513478
CPCM Dielectric	-0.03894509	Eh
Nuclear Repulsion	3241.88149041	Eh
Dispersion correction	-0.026231690	Eh

Report data

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