rimsulfuron_CONF14_octanol

Title:	rimsulfuron_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428687
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_CONF14_octanol
S	-3.808085	1.895182	-1.263027
S	-0.359593	1.398873	-0.775839
O	-5.202120	2.088373	-0.870905
O	-2.992134	3.072880	-1.525099
O	-0.802712	1.362038	-2.149326
O	0.237083	2.596378	-0.222879
O	-0.605992	-1.476781	-1.174630
O	5.250446	-3.787285	1.378290
O	4.655828	0.817451	1.339988
N	-1.188333	0.342901	1.430955
N	0.768781	0.212731	-0.541263
N	1.427141	-2.004421	-0.340870
N	3.334418	-2.897258	0.516722
N	3.035566	-0.559338	0.510344
C	-3.047802	1.000639	0.097850
C	-3.805883	0.776516	-2.658281
C	-1.684977	0.866207	0.335163
C	-3.908449	0.499299	1.067710
C	-4.390596	-0.579193	-2.320637
C	-3.387236	-0.088366	2.205163
C	-2.012345	-0.125647	2.355624
C	0.457715	-1.110582	-0.723718
C	2.653343	-1.798498	0.255157
C	4.519980	-2.728110	1.085266
C	4.228506	-0.402244	1.075501
C	5.041180	-1.476650	1.395231
C	4.737103	-5.082681	1.079276
C	3.828610	1.928255	1.001867
H	-2.785904	0.701141	-3.022853
H	-4.401454	1.301041	-3.410162
H	-4.979460	0.569491	0.940739
H	-4.450947	-1.163197	-3.238364
H	-5.396147	-0.509356	-1.908985
H	-3.757970	-1.133271	-1.627759
H	-4.037176	-0.493067	2.967117
H	1.636078	0.431576	-0.030797
H	-1.557253	-0.547200	3.242444
H	1.182777	-2.974379	-0.493142
H	6.010882	-1.351120	1.854294
H	4.565807	-5.212579	0.010620
H	3.811525	-5.284827	1.618482
H	5.501433	-5.782729	1.406412
H	2.887300	1.913991	1.553081
H	3.632880	1.975285	-0.070063
H	4.389642	2.811930	1.293841

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	1.797282
S1	C16	1.788338
S1	O3	1.460964
S1	O4	1.456513
S2	C17	1.809614
S2	N11	1.653840
S2	O6	1.447690
S2	O5	1.443668
O7	C22	1.211980
O8	C27	1.425125
O8	C24	1.319581
O9	C28	1.425658
O9	C25	1.319171
N10	C21	1.324215
N10	C17	1.311970
N11	C22	1.371572
N11	H36	1.029890
N12	C23	1.378849
N12	C22	1.373065
N12	H38	1.011790
N13	C24	1.325674
N13	C23	1.318921
N14	C25	1.329356
N14	C23	1.321640
C15	C18	1.390210
C15	C17	1.389849
C16	C19	1.514543
C16	H30	1.093232
C16	H29	1.085795
C18	C20	1.382321
C18	H31	1.080793
C19	H34	1.089632
C19	H32	1.089461
C19	H33	1.088792
C20	C21	1.383602
C20	H35	1.080175
C21	H37	1.082250
C24	C26	1.390640
C25	C26	1.384563
C26	H39	1.080194
C27	H41	1.090092
C27	H40	1.090065
C27	H42	1.086870
C28	H43	1.090919
C28	H44	1.090668
C28	H45	1.086686

Solvation input


CPCM Dielectric	-0.04905399Eh
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	-2140.62582537	Eh
Nuclear Repulsion	3244.97748980	Eh
Electronic Energy	-5385.60331517	Eh
One Electron Energy	-9393.35685203	Eh
Two Electron Energy	4007.75353686	Eh
Potential Energy	-4274.15362583	Eh
Kinetic Energy	2133.52780047	Eh
Virial Ratio	2.00332690
Dispersion correction	-0.026134750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.56075	-0.42793	1.13282
y	-13.77191	9.61608	-4.15584
z	1.73252	0.47235	2.20487
μ [Debye]			12.29970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2140.62582537	Eh
Final Single Point Energy	-2140.65196012
CPCM Dielectric	-0.04905399	Eh
Nuclear Repulsion	3244.9774898	Eh
Dispersion correction	-0.026134750	Eh

Report data

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