bensulfuron_CONF511_octanol

Title:	bensulfuron_CONF511_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427438
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
bensulfuron_CONF511_octanol
S	1.868476	-1.314550	0.687309
O	2.218372	-2.499350	1.443711
O	2.240361	-0.000411	1.184144
O	3.642390	2.415417	-0.424600
O	4.662270	0.458525	-0.740789
O	-0.176450	-3.314191	-0.216866
O	-5.939439	-0.089675	1.349744
O	-2.011644	2.343598	1.801175
N	0.213986	-1.200614	0.524782
N	-1.945921	-2.013258	0.301319
N	-3.940378	-1.053065	0.818894
N	-1.949159	0.186658	1.053775
C	2.466085	-1.520420	-0.990658
C	2.024829	-0.399577	-1.877851
C	2.576038	0.887117	-1.821940
C	0.975109	-0.641941	-2.756927
C	2.074049	1.887737	-2.649850
C	0.492475	0.352878	-3.593142
C	1.045930	1.621568	-3.540778
C	3.730955	1.201130	-0.934847
C	-0.595378	-2.248807	0.182975
C	-2.631334	-0.903717	0.746839
C	-4.626368	-0.003365	1.248324
C	-2.649193	1.232999	1.482162
C	-4.027960	1.200671	1.603939
C	4.708093	2.849220	0.419615
C	-6.577151	-1.317316	1.007242
C	-0.590548	2.381365	1.694688
H	2.085323	-2.481430	-1.336181
H	3.548592	-1.608993	-0.895255
H	0.534924	-1.630684	-2.796691
H	-0.241923	-0.325161	0.818589
H	2.498888	2.881982	-2.619761
H	-0.314037	0.134358	-4.280609
H	0.680458	2.406328	-4.189672
H	-2.528668	-2.800246	0.047395
H	-4.597691	2.049640	1.953136
H	4.456859	3.863275	0.718273
H	4.788399	2.223137	1.308476
H	5.663030	2.855410	-0.106372
H	-6.234460	-2.139889	1.635687
H	-7.637995	-1.154296	1.179554
H	-6.419552	-1.576373	-0.040034
H	-0.299683	3.380720	2.007981
H	-0.115370	1.654690	2.355855
H	-0.257074	2.224667	0.667062

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	C13	1.793068
S1	N9	1.666353
S1	O3	1.453308
S1	O2	1.448559
O4	C26	1.427097
O4	C20	1.320109
O5	C20	1.206842
O6	C21	1.212607
O7	C27	1.425162
O7	C23	1.319807
O8	C28	1.425580
O8	C24	1.319723
N9	C21	1.367703
N9	H32	1.029851
N10	C22	1.378173
N10	C21	1.376029
N10	H36	1.011643
N11	C23	1.325467
N11	C22	1.319505
N12	C24	1.329809
N12	C22	1.322305
C13	C14	1.496031
C13	H30	1.090307
C13	H29	1.089911
C14	C15	1.400906
C14	C16	1.390477
C15	C20	1.489755
C15	C17	1.392361
C16	C18	1.386310
C16	H31	1.083031
C17	C19	1.386228
C17	H33	1.081627
C18	C19	1.385146
C18	H34	1.082046
C19	H35	1.081888
C23	C25	1.390776
C24	C25	1.384512
C25	H37	1.080407
C26	H40	1.090232
C26	H39	1.090185
C26	H38	1.086565
C27	H41	1.090416
C27	H43	1.090291
C27	H42	1.087040
C28	H46	1.091684
C28	H45	1.091326
C28	H44	1.086952

Solvation input


CPCM Dielectric	-0.04186995Eh
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	-1764.53587965	Eh
Nuclear Repulsion	2997.79038962	Eh
Electronic Energy	-4762.32626927	Eh
One Electron Energy	-8379.07011371	Eh
Two Electron Energy	3616.74384444	Eh
Potential Energy	-3522.66307701	Eh
Kinetic Energy	1758.12719736	Eh
Virial Ratio	2.00364518
Dispersion correction	-0.025888292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.29602	1.47364	-2.82238
y	10.22473	-7.89869	2.32604
z	-3.66853	2.25070	-1.41783
μ [Debye]			9.97037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53587965	Eh
Final Single Point Energy	-1764.56176794
CPCM Dielectric	-0.04186995	Eh
Nuclear Repulsion	2997.79038962	Eh
Dispersion correction	-0.025888292	Eh

Report data

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