rimsulfuron_CONF15_octanol

Title:	rimsulfuron_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428686
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17N5O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
rimsulfuron_CONF15_octanol
S	-4.166364	0.358394	-1.480381
S	-0.899774	-0.881965	-1.064620
O	-3.954452	-0.966167	-2.047293
O	-5.518865	0.733967	-1.075627
O	-0.937511	-2.309011	-0.826437
O	-1.194710	-0.343691	-2.370568
O	0.192670	1.804877	-0.805284
O	3.675634	-3.094066	0.967328
O	6.269612	0.618882	1.988398
N	-1.295408	-0.094816	1.363149
N	0.624393	-0.414515	-0.621629
N	2.188339	1.166732	0.042015
N	2.911085	-0.993436	0.504997
N	4.226755	0.895535	1.011349
C	-3.170068	0.475839	0.011356
C	-3.573622	1.640082	-2.579719
C	-1.908801	-0.075150	0.203393
C	-3.771087	1.073779	1.113313
C	-3.484840	2.993157	-1.904821
C	-3.110585	1.086866	2.327479
C	-1.875286	0.469321	2.411477
C	0.948483	0.911289	-0.489965
C	3.145413	0.307078	0.538140
C	3.862103	-1.788213	0.986009
C	5.164930	0.092913	1.493961
C	5.045171	-1.292440	1.507073
C	2.462636	-3.612144	0.426166
C	6.412384	2.036737	1.999323
H	-4.302696	1.637798	-3.394035
H	-2.616071	1.320026	-2.978797
H	-4.749959	1.523700	1.027915
H	-4.426989	3.296528	-1.451281
H	-3.229165	3.735735	-2.659831
H	-2.700050	3.018455	-1.149484
H	-3.553518	1.554663	3.194531
H	1.264140	-1.103827	-0.201242
H	-1.332894	0.426908	3.347027
H	2.416563	2.149561	0.116861
H	5.819407	-1.936740	1.897301
H	1.593268	-3.286240	0.998869
H	2.545144	-4.692966	0.502779
H	2.340797	-3.343279	-0.623794
H	6.406266	2.451335	0.991144
H	7.378046	2.229805	2.459215
H	5.631909	2.516850	2.589717

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	C15	1.797687
S1	C16	1.789584
S1	O4	1.460870
S1	O3	1.456282
S2	C17	1.810233
S2	N11	1.654641
S2	O5	1.447279
S2	O6	1.442992
O7	C22	1.212097
O8	C27	1.425702
O8	C24	1.319231
O9	C28	1.425067
O9	C25	1.319634
N10	C21	1.324198
N10	C17	1.312125
N11	C22	1.371177
N11	H36	1.030123
N12	C23	1.378817
N12	C22	1.373134
N12	H38	1.011751
N13	C24	1.329465
N13	C23	1.321872
N14	C25	1.325628
N14	C23	1.318904
C15	C18	1.390347
C15	C17	1.389698
C16	C19	1.514656
C16	H29	1.093007
C16	H30	1.085635
C18	C20	1.382257
C18	H31	1.080700
C19	H34	1.089527
C19	H33	1.089418
C19	H32	1.088750
C20	C21	1.383612
C20	H35	1.080186
C21	H37	1.082239
C24	C26	1.384539
C25	C26	1.390582
C26	H39	1.080205
C27	H40	1.090873
C27	H42	1.090665
C27	H41	1.086671
C28	H43	1.090116
C28	H45	1.090053
C28	H44	1.086867

Solvation input


CPCM Dielectric	-0.04898786Eh
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	-2140.62568511	Eh
Nuclear Repulsion	3246.57919300	Eh
Electronic Energy	-5387.20487811	Eh
One Electron Energy	-9396.55151636	Eh
Two Electron Energy	4009.34663824	Eh
Potential Energy	-4274.15517327	Eh
Kinetic Energy	2133.52948816	Eh
Virial Ratio	2.00332604
Dispersion correction	-0.026189816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.47447	-4.74150	2.73297
y	10.84080	-8.25640	2.58440
z	4.95174	-1.87075	3.08099
μ [Debye]			12.35866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2140.62568511	Eh
Final Single Point Energy	-2140.65187493
CPCM Dielectric	-0.04898786	Eh
Nuclear Repulsion	3246.579193	Eh
Dispersion correction	-0.026189816	Eh

Report data

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