azimsulfuron_CONF28_octanol

Title:	azimsulfuron_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427300
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_CONF28_octanol
S	-1.993708	0.845365	-1.291944
O	-2.600456	2.083927	-1.718381
O	-1.881654	-0.258088	-2.218033
O	-1.013764	2.690501	0.761078
O	5.597773	1.193568	1.059095
O	3.112197	-1.038471	-2.162831
N	-3.842011	0.920652	0.763553
N	-0.445383	1.124149	-0.778798
N	-4.312336	0.213081	1.773319
N	-1.776831	-3.167729	1.147286
N	-0.511736	-1.851719	-0.076753
N	-0.682903	-3.752800	0.743843
N	1.148919	2.061561	0.625663
N	0.082313	-2.994974	0.017103
N	3.369920	1.634782	0.837553
N	2.107384	0.486031	-0.789901
C	-2.824146	0.278123	0.149422
C	-2.629825	-0.919930	0.819535
C	-3.600547	-0.893792	1.827050
C	-1.653166	-1.965865	0.616718
C	-4.451052	2.206747	0.478548
C	-0.164137	2.006976	0.230652
C	2.251876	1.354694	0.194525
C	-0.333981	-5.117467	1.072845
C	4.447472	0.966654	0.451890
C	3.197781	-0.170342	-1.173333
C	4.430053	0.026813	-0.572134
C	5.644496	2.158736	2.105968
C	1.862377	-1.211931	-2.827976
H	-3.790111	-1.636086	2.586440
H	0.295727	0.475868	-1.079486
H	-4.983936	2.186002	-0.468330
H	-3.704136	2.993531	0.466203
H	-5.157922	2.398176	1.278804
H	-1.154715	-5.552905	1.631559
H	0.568912	-5.130418	1.677875
H	-0.172599	-5.683333	0.159376
H	5.316030	-0.507466	-0.882859
H	6.674587	2.164890	2.452790
H	4.989075	1.889741	2.934475
H	5.380872	3.154574	1.749005
H	2.049139	-1.936741	-3.616145
H	1.513358	-0.282375	-3.279350
H	1.099435	-1.606201	-2.157577
H	1.328335	2.711036	1.380363

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	1.757534
S1	N8	1.654796
S1	O3	1.444924
S1	O2	1.443616
O4	C22	1.212610
O5	C28	1.424667
O5	C25	1.320371
O6	C29	1.426379
O6	C26	1.319120
N7	C21	1.451275
N7	C17	1.351314
N7	N9	1.319655
N8	C22	1.370209
N8	H31	1.029527
N9	C19	1.317080
N10	C20	1.319573
N10	N12	1.304512
N11	C20	1.340445
N11	N14	1.291795
N12	C24	1.446480
N12	N14	1.299233
N13	C23	1.379150
N13	C22	1.372272
N13	H45	1.011721
N15	C25	1.325236
N15	C23	1.319832
N16	C26	1.329215
N16	C23	1.320813
C17	C18	1.386414
C18	C20	1.445330
C18	C19	1.399311
C19	H30	1.078707
C21	H32	1.086726
C21	H33	1.084926
C21	H34	1.084767
C24	H36	1.086943
C24	H37	1.086588
C24	H35	1.084146
C25	C27	1.390047
C26	C27	1.385209
C27	H38	1.080259
C28	H41	1.090236
C28	H40	1.090119
C28	H39	1.086927
C29	H43	1.090700
C29	H44	1.089479
C29	H42	1.086941

Solvation input


CPCM Dielectric	-0.03832059Eh
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	-1826.98925056	Eh
Nuclear Repulsion	3202.02414318	Eh
Electronic Energy	-5029.01339374	Eh
One Electron Energy	-8869.61368957	Eh
Two Electron Energy	3840.60029583	Eh
Potential Energy	-3647.57381790	Eh
Kinetic Energy	1820.58456734	Eh
Virial Ratio	2.00351793
Dispersion correction	-0.025304923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.55709	-7.34728	2.20981
y	-4.34197	2.48081	-1.86116
z	4.70203	-3.14045	1.56158
μ [Debye]			8.34767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98925056	Eh
Final Single Point Energy	-1827.01455548
CPCM Dielectric	-0.03832059	Eh
Nuclear Repulsion	3202.02414318	Eh
Dispersion correction	-0.025304923	Eh

Report data

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