azimsulfuron_CONF23_octanol

Title:	azimsulfuron_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427304
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_CONF23_octanol
S	-1.954451	0.804984	-1.258409
O	-2.547126	2.038015	-1.718737
O	-1.830103	-0.317870	-2.159238
O	-0.990701	2.681816	0.776842
O	5.666234	1.381522	0.968615
O	3.168428	-1.054980	-2.091784
N	-3.823491	0.934820	0.778316
N	-0.411917	1.084856	-0.726447
N	-4.329361	0.234211	1.775637
N	-1.940493	-3.249799	1.032930
N	-0.518779	-1.891768	0.049798
N	-0.837994	-3.847542	0.674430
N	1.179517	2.080678	0.638995
N	0.018560	-3.065546	0.088034
N	3.418268	1.734858	0.801020
N	2.150228	0.484028	-0.744904
C	-2.815675	0.267146	0.175366
C	-2.667813	-0.941127	0.837647
C	-3.651791	-0.894331	1.830916
C	-1.721816	-2.013896	0.628315
C	-4.394947	2.236246	0.486396
C	-0.135967	1.996148	0.257171
C	2.292666	1.394175	0.201840
C	-0.600394	-5.255638	0.889105
C	4.507086	1.090340	0.407324
C	3.251750	-0.148425	-1.136909
C	4.493282	0.113113	-0.581165
C	5.709878	2.391637	1.972236
C	1.904984	-1.302268	-2.705139
H	-3.873323	-1.636565	2.581657
H	0.334320	0.437637	-1.015797
H	-4.923198	2.226256	-0.463244
H	-3.626699	3.001927	0.474708
H	-5.100524	2.450643	1.281879
H	0.405218	-5.486006	0.553735
H	-1.319836	-5.839297	0.320473
H	-0.696630	-5.483694	1.947033
H	5.388217	-0.401474	-0.899301
H	6.749315	2.449493	2.284745
H	5.090997	2.135567	2.832325
H	5.398595	3.361195	1.582695
H	2.093307	-2.049022	-3.472123
H	1.503479	-0.405192	-3.178096
H	1.182215	-1.699942	-1.993492
H	1.357610	2.756981	1.370043

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	1.756897
S1	N8	1.655513
S1	O3	1.444907
S1	O2	1.443444
O4	C22	1.212753
O5	C28	1.424602
O5	C25	1.320401
O6	C29	1.426060
O6	C26	1.319307
N7	C21	1.451030
N7	C17	1.350937
N7	N9	1.319624
N8	C22	1.368980
N8	H31	1.029313
N9	C19	1.317484
N10	C20	1.318707
N10	N12	1.304348
N11	C20	1.340483
N11	N14	1.291491
N12	C24	1.444048
N12	N14	1.299639
N13	C23	1.378946
N13	C22	1.372382
N13	H45	1.011699
N15	C25	1.325113
N15	C23	1.319872
N16	C26	1.329291
N16	C23	1.320977
C17	C18	1.385786
C18	C20	1.445532
C18	C19	1.398923
C19	H30	1.078703
C21	H32	1.086722
C21	H33	1.084716
C21	H34	1.084711
C24	H36	1.087013
C24	H37	1.086500
C24	H35	1.084803
C25	C27	1.390062
C26	C27	1.385155
C27	H38	1.080240
C28	H41	1.090267
C28	H40	1.090109
C28	H39	1.086940
C29	H43	1.090706
C29	H44	1.089487
C29	H42	1.086909

Solvation input


CPCM Dielectric	-0.03795094Eh
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	-1826.99013582	Eh
Nuclear Repulsion	3193.01974012	Eh
Electronic Energy	-5020.00987594	Eh
One Electron Energy	-8851.61999768	Eh
Two Electron Energy	3831.61012174	Eh
Potential Energy	-3647.58143549	Eh
Kinetic Energy	1820.59129966	Eh
Virial Ratio	2.00351470
Dispersion correction	-0.025156897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.22758	-7.13772	2.08986
y	-4.16922	2.34356	-1.82566
z	4.06318	-2.67124	1.39194
μ [Debye]			7.89106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99013582	Eh
Final Single Point Energy	-1827.01529272
CPCM Dielectric	-0.03795094	Eh
Nuclear Repulsion	3193.01974012	Eh
Dispersion correction	-0.025156897	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License