bensulfuron_CONF506_water

Title:	bensulfuron_CONF506_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427378
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_CONF506_water
S	2.019309	-1.524213	0.754078
O	2.481696	-2.765712	1.339447
O	2.414701	-0.258551	1.348547
O	3.354220	2.460888	-0.193421
O	4.482614	0.648721	-0.841369
O	-0.070804	-3.530456	-0.056387
O	-5.723176	0.126781	0.958272
O	-1.660784	2.338859	1.375253
N	0.357554	-1.457317	0.786185
N	-1.808619	-2.144520	0.342825
N	-3.770572	-1.022456	0.645222
N	-1.716195	0.109034	0.887379
C	2.430224	-1.518581	-0.993579
C	1.783965	-0.362516	-1.691604
C	2.229061	0.960805	-1.572701
C	0.634777	-0.618148	-2.432551
C	1.526274	1.983289	-2.206070
C	-0.051281	0.401766	-3.073207
C	0.398145	1.707034	-2.961660
C	3.470790	1.309927	-0.829770
C	-0.467200	-2.448804	0.327967
C	-2.452552	-0.961069	0.644147
C	-4.401814	0.110725	0.924651
C	-2.361267	1.240397	1.149208
C	-3.742331	1.306303	1.188438
C	4.513772	2.960198	0.477987
C	-6.442079	-1.076723	0.698503
C	-0.236945	2.274601	1.301898
H	2.084841	-2.471353	-1.394834
H	3.519197	-1.517009	-1.033173
H	0.277300	-1.636554	-2.521428
H	-0.084236	-0.539319	0.957011
H	1.868773	3.005692	-2.127676
H	-0.933011	0.173506	-3.656119
H	-0.123747	2.512125	-3.460394
H	-2.414170	-2.911746	0.082395
H	-4.272012	2.221574	1.407448
H	5.325381	3.149954	-0.223570
H	4.210253	3.895896	0.937130
H	4.853294	2.272501	1.251151
H	-6.194213	-1.858165	1.415854
H	-7.491920	-0.817679	0.802672
H	-6.262388	-1.442966	-0.311644
H	0.113337	3.284120	1.496665
H	0.175850	1.608314	2.059375
H	0.101596	1.967649	0.311654

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	1.795324
S1	N9	1.663411
S1	O3	1.453144
S1	O2	1.448371
O4	C26	1.429916
O4	C20	1.320318
O5	C20	1.208766
O6	C21	1.214425
O7	C27	1.425736
O7	C23	1.321887
O8	C28	1.427175
O8	C24	1.322268
N9	C21	1.368660
N9	H32	1.032996
N10	C22	1.380580
N10	C21	1.375578
N10	H36	1.011510
N11	C23	1.326893
N11	C22	1.319449
N12	C24	1.328403
N12	C22	1.321554
C13	C14	1.497123
C13	H29	1.089986
C13	H30	1.089694
C14	C15	1.401223
C14	C16	1.391037
C15	C20	1.488531
C15	C17	1.393032
C16	C18	1.386124
C16	H31	1.082977
C17	C19	1.385607
C17	H33	1.081092
C18	C19	1.384973
C18	H34	1.081359
C19	H35	1.081332
C23	C25	1.390650
C24	C25	1.383192
C25	H37	1.079930
C26	H38	1.089449
C26	H40	1.089029
C26	H39	1.085572
C27	H43	1.089413
C27	H41	1.089349
C27	H42	1.086334
C28	H46	1.090602
C28	H45	1.090004
C28	H44	1.086168

Solvation input


CPCM Dielectric	-0.05280684Eh
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	-1764.53215506	Eh
Nuclear Repulsion	3057.76357433	Eh
Electronic Energy	-4822.29572939	Eh
One Electron Energy	-8498.70605729	Eh
Two Electron Energy	3676.41032790	Eh
Potential Energy	-3522.65798589	Eh
Kinetic Energy	1758.12583083	Eh
Virial Ratio	2.00364384
Dispersion correction	-0.028718505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.29881	1.99209	-3.30673
y	11.44796	-8.68405	2.76391
z	-4.18962	2.59997	-1.58965
μ [Debye]			11.67586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53215506	Eh
Final Single Point Energy	-1764.56087356
CPCM Dielectric	-0.05280684	Eh
Nuclear Repulsion	3057.76357433	Eh
Dispersion correction	-0.028718505	Eh

Report data

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