bensulfuron_CONF524_water

Title:	bensulfuron_CONF524_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427369
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_CONF524_water
S	0.518151	-1.012345	-1.188867
O	0.254983	0.269655	-1.824742
O	0.218164	-2.230324	-1.917094
O	2.304925	2.574338	-2.571755
O	2.761264	1.860008	-0.509567
O	0.113292	-3.021315	0.992914
O	-2.908370	2.467348	1.124139
O	-4.869787	-0.022708	4.516371
N	-0.368396	-0.940149	0.212946
N	-1.458528	-1.803659	2.065149
N	-2.176298	0.349318	1.569809
N	-3.157874	-0.921596	3.296850
C	2.230171	-1.061232	-0.650850
C	3.097337	-0.807970	-1.847120
C	3.298978	0.473309	-2.379481
C	3.641272	-1.904561	-2.505092
C	4.046537	0.625202	-3.543348
C	4.400960	-1.744915	-3.653975
C	4.603694	-0.476828	-4.173834
C	2.758738	1.686611	-1.705469
C	-0.526214	-1.992226	1.072980
C	-2.298783	-0.737408	2.312238
C	-3.000292	1.357185	1.836306
C	-3.976143	0.090868	3.548871
C	-3.949252	1.286627	2.839981
C	1.769762	3.789071	-2.041276
C	-1.916568	2.551780	0.101725
C	-4.936881	-1.237614	5.260764
H	2.402520	-2.053650	-0.236611
H	2.342999	-0.326510	0.142038
H	3.472491	-2.896968	-2.107124
H	-0.937223	-0.096912	0.390122
H	4.213131	1.609642	-3.958937
H	4.825414	-2.611196	-4.142688
H	5.192651	-0.340942	-5.070417
H	-1.567014	-2.591748	2.689681
H	-4.621322	2.103291	3.058844
H	1.442480	4.369338	-2.898660
H	0.915162	3.593571	-1.392724
H	2.522591	4.351787	-1.490152
H	-2.082541	1.812644	-0.681799
H	-2.021755	3.544728	-0.325883
H	-0.911168	2.444094	0.509032
H	-5.177139	-2.087609	4.623452
H	-4.007617	-1.435476	5.793170
H	-5.737271	-1.094482	5.981011

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	1.795234
S1	N9	1.660198
S1	O2	1.455032
S1	O3	1.450441
O4	C26	1.429470
O4	C20	1.320779
O5	C20	1.208410
O6	C21	1.214250
O7	C27	1.426930
O7	C23	1.322155
O8	C28	1.426401
O8	C24	1.321951
N9	C21	1.368003
N9	H32	1.032475
N10	C22	1.379845
N10	C21	1.374469
N10	H36	1.011382
N11	C23	1.328828
N11	C22	1.321808
N12	C24	1.325957
N12	C22	1.319630
C13	C14	1.499060
C13	H29	1.089124
C13	H30	1.086839
C14	C15	1.402050
C14	C16	1.389714
C15	C20	1.489380
C15	C17	1.391583
C16	C18	1.386559
C16	H31	1.082468
C17	C19	1.386509
C17	H33	1.081476
C18	C19	1.385424
C18	H34	1.081409
C19	H35	1.081294
C23	C25	1.383064
C24	C25	1.390355
C25	H37	1.080055
C26	H39	1.090496
C26	H40	1.089559
C26	H38	1.085786
C27	H43	1.090103
C27	H41	1.089853
C27	H42	1.086213
C28	H44	1.089212
C28	H45	1.089099
C28	H46	1.086217

Solvation input


CPCM Dielectric	-0.05218381Eh
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	-1764.53094108	Eh
Nuclear Repulsion	2930.14776963	Eh
Electronic Energy	-4694.67871071	Eh
One Electron Energy	-8244.47081229	Eh
Two Electron Energy	3549.79210159	Eh
Potential Energy	-3522.66021682	Eh
Kinetic Energy	1758.12927574	Eh
Virial Ratio	2.00364118
Dispersion correction	-0.024645219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42932	-0.76116	-0.33185
y	8.53997	-6.97389	1.56608
z	1.17091	0.11877	1.28968
μ [Debye]			5.22524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53094108	Eh
Final Single Point Energy	-1764.55558629
CPCM Dielectric	-0.05218381	Eh
Nuclear Repulsion	2930.14776963	Eh
Dispersion correction	-0.024645219	Eh

Report data

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