bensulfuron_CONF532_octanol

Title:	bensulfuron_CONF532_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427420
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_CONF532_octanol
S	1.109427	-0.922388	-0.106856
O	1.458288	-2.260905	0.324490
O	1.620290	0.221121	0.630831
O	4.001766	2.232071	-0.376056
O	2.366470	2.116018	-1.885706
O	-1.119915	-2.589419	-1.210695
O	-6.397342	-0.006107	2.180604
O	-2.360840	2.249259	2.592153
N	-0.543091	-0.714009	-0.061671
N	-2.734296	-1.475699	-0.094493
N	-4.566082	-0.739748	1.033848
N	-2.519942	0.411681	1.246227
C	1.540617	-0.744722	-1.839847
C	3.034928	-0.809803	-1.943929
C	3.867091	0.273837	-1.631522
C	3.613341	-2.033996	-2.259099
C	5.249496	0.108348	-1.654689
C	4.990280	-2.186351	-2.300286
C	5.810390	-1.112125	-1.995957
C	3.310426	1.620524	-1.320677
C	-1.432409	-1.659353	-0.499501
C	-3.286927	-0.553584	0.768582
C	-5.121881	0.127109	1.868319
C	-3.088730	1.272770	2.084283
C	-4.422559	1.182254	2.443998
C	3.594436	3.553262	-0.020913
C	-7.134446	-1.090277	1.622408
C	-0.982952	2.341127	2.238262
H	1.107969	0.189408	-2.189711
H	1.067887	-1.571123	-2.369718
H	2.975054	-2.879799	-2.480202
H	-0.912287	0.038854	0.537525
H	5.900616	0.939293	-1.419585
H	5.418139	-3.145325	-2.560512
H	6.886416	-1.220256	-2.020958
H	-3.379747	-2.173241	-0.441481
H	-4.886176	1.880156	3.125851
H	2.569434	3.567176	0.349764
H	4.266009	3.868915	0.772502
H	3.684530	4.239540	-0.863078
H	-6.715991	-2.054476	1.911622
H	-8.138861	-1.000771	2.028040
H	-7.180851	-1.030663	0.534914
H	-0.423850	1.461801	2.560226
H	-0.850246	2.495057	1.166546
H	-0.601870	3.210902	2.766920

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	1.794644
S1	N9	1.666217
S1	O3	1.453539
S1	O2	1.448928
O4	C26	1.427442
O4	C20	1.320700
O5	C20	1.206576
O6	C21	1.211805
O7	C27	1.424896
O7	C23	1.319875
O8	C28	1.425571
O8	C24	1.319578
N9	C21	1.369765
N9	H32	1.030604
N10	C22	1.378621
N10	C21	1.375743
N10	H36	1.011718
N11	C23	1.325404
N11	C22	1.319568
N12	C24	1.329410
N12	C22	1.322175
C13	C14	1.499345
C13	H30	1.089576
C13	H29	1.087285
C14	C15	1.401560
C14	C16	1.390159
C15	C20	1.489989
C15	C17	1.392468
C16	C18	1.385954
C16	H31	1.082441
C17	C19	1.385864
C17	H33	1.081527
C18	C19	1.385337
C18	H34	1.081856
C19	H35	1.081734
C23	C25	1.390607
C24	C25	1.384445
C25	H37	1.080246
C26	H40	1.090108
C26	H38	1.090057
C26	H39	1.086349
C27	H41	1.090151
C27	H43	1.090115
C27	H42	1.086921
C28	H45	1.090816
C28	H44	1.090628
C28	H46	1.086835

Solvation input


CPCM Dielectric	-0.04227068Eh
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	-1764.53488129	Eh
Nuclear Repulsion	2910.45891616	Eh
Electronic Energy	-4674.99379745	Eh
One Electron Energy	-8205.13516775	Eh
Two Electron Energy	3530.14137030	Eh
Potential Energy	-3522.67258449	Eh
Kinetic Energy	1758.13770320	Eh
Virial Ratio	2.00363861
Dispersion correction	-0.024021881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.68759	-1.72565	-1.03806
y	7.39216	-6.08602	1.30614
z	0.93537	-0.86842	0.06696
μ [Debye]			4.24417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53488129	Eh
Final Single Point Energy	-1764.55890317
CPCM Dielectric	-0.04227068	Eh
Nuclear Repulsion	2910.45891616	Eh
Dispersion correction	-0.024021881	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License