bensulfuron_CONF464_water

Title:	bensulfuron_CONF464_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427399
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_CONF464_water
S	1.776070	-2.124368	-0.633661
O	1.558694	-1.676900	-1.999432
O	2.363337	-3.426602	-0.395366
O	1.678631	1.392223	-3.059217
O	3.580816	0.701840	-2.122483
O	0.762814	-2.946663	2.074394
O	-2.403185	1.051571	-1.579967
O	-4.130558	1.630070	2.686548
N	0.253223	-2.040250	0.045180
N	-1.103359	-1.689870	1.897169
N	-1.765647	-0.348284	0.115359
N	-2.626291	-0.046794	2.292345
C	2.725179	-0.879293	0.260908
C	1.951691	0.399854	0.358210
C	1.722221	1.252750	-0.731183
C	1.340187	0.688926	1.573927
C	0.864989	2.341024	-0.584447
C	0.508720	1.789145	1.720567
C	0.260534	2.610767	0.633733
C	2.432227	1.065462	-2.026841
C	0.031521	-2.269138	1.382520
C	-1.858886	-0.643430	1.400347
C	-2.472410	0.695263	-0.309314
C	-3.338343	0.981004	1.849939
C	-3.294758	1.422568	0.533396
C	2.256346	1.279527	-4.360924
C	-1.625142	0.266283	-2.480095
C	-4.201709	1.204894	4.046111
H	3.671472	-0.803237	-0.273558
H	2.930799	-1.295979	1.246940
H	1.522318	0.044328	2.425030
H	-0.405301	-1.385869	-0.406595
H	0.680174	3.002824	-1.419062
H	0.056350	1.997438	2.680444
H	-0.394673	3.465453	0.731132
H	-1.245558	-1.880416	2.880724
H	-3.873273	2.265936	0.186936
H	2.531042	0.248616	-4.581061
H	1.487145	1.602026	-5.055717
H	3.130318	1.920461	-4.468152
H	-1.725756	0.745090	-3.449899
H	-0.572776	0.254398	-2.203383
H	-2.000246	-0.754925	-2.545841
H	-4.910715	1.874769	4.524355
H	-4.563998	0.180888	4.130317
H	-3.236981	1.288567	4.545439

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	1.803129
S1	N9	1.669420
S1	O2	1.453551
S1	O3	1.448268
O4	C26	1.428599
O4	C20	1.319272
O5	C20	1.208563
O6	C21	1.213474
O7	C27	1.425573
O7	C23	1.321479
O8	C28	1.426271
O8	C24	1.322424
N9	C21	1.374780
N9	H32	1.032458
N10	C22	1.383000
N10	C21	1.374179
N10	H36	1.011884
N11	C23	1.329982
N11	C22	1.321741
N12	C24	1.326314
N12	C22	1.319297
C13	C14	1.497988
C13	H30	1.090030
C13	H29	1.089453
C14	C15	1.402450
C14	C16	1.391211
C15	C20	1.489267
C15	C17	1.393097
C16	C18	1.386839
C16	H31	1.083076
C17	C19	1.386394
C17	H33	1.081073
C18	C19	1.384871
C18	H34	1.081383
C19	H35	1.081328
C23	C25	1.383976
C24	C25	1.389303
C25	H37	1.079807
C26	H38	1.089356
C26	H40	1.089092
C26	H39	1.085547
C27	H43	1.089904
C27	H42	1.088203
C27	H41	1.086232
C28	H46	1.089509
C28	H45	1.089464
C28	H44	1.086342

Solvation input


CPCM Dielectric	-0.05391480Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1764.53031422	Eh
Nuclear Repulsion	3162.29239392	Eh
Electronic Energy	-4926.82270814	Eh
One Electron Energy	-8707.37950995	Eh
Two Electron Energy	3780.55680182	Eh
Potential Energy	-3522.65853427	Eh
Kinetic Energy	1758.12822005	Eh
Virial Ratio	2.00364143
Dispersion correction	-0.033354550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.46808	3.44710	-3.02097
y	12.74934	-9.07339	3.67596
z	-1.36014	2.34341	0.98327
μ [Debye]			12.34952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53031422	Eh
Final Single Point Energy	-1764.56366877
CPCM Dielectric	-0.0539148	Eh
Nuclear Repulsion	3162.29239392	Eh
Dispersion correction	-0.033354550	Eh

Report data

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