bensulfuron_CONF462_water

Title:	bensulfuron_CONF462_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427401
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_CONF462_water
S	2.186613	-1.643511	-0.839086
O	2.660044	-0.415952	-1.456034
O	2.770698	-2.909373	-1.229719
O	2.670784	2.530213	-0.056273
O	3.919264	1.011451	0.996364
O	0.036395	-3.678839	-0.302594
O	-5.037894	0.634038	0.620929
O	-1.295310	2.330728	-1.527828
N	0.549735	-1.633628	-1.168149
N	-1.620770	-2.162765	-0.531761
N	-3.338794	-0.777161	0.026732
N	-1.441106	0.091518	-1.075670
C	2.275082	-1.486724	0.955707
C	1.339225	-0.423139	1.443123
C	1.545578	0.948341	1.235953
C	0.153045	-0.837407	2.040436
C	0.552432	1.856221	1.596169
C	-0.819497	0.073935	2.423334
C	-0.624166	1.424634	2.188775
C	2.838315	1.471296	0.712865
C	-0.311808	-2.566953	-0.642078
C	-2.146143	-0.882863	-0.527464
C	-3.850347	0.445596	0.071150
C	-1.962800	1.313259	-1.012924
C	-3.194626	1.561241	-0.433852
C	3.841729	3.144530	-0.598269
C	-5.732686	-0.479855	1.175904
C	-0.071688	2.082726	-2.215384
H	3.326889	-1.304791	1.175584
H	2.012592	-2.462353	1.364041
H	-0.010266	-1.893295	2.218013
H	0.135236	-0.706759	-1.354675
H	0.703389	2.914987	1.439177
H	-1.724471	-0.275289	2.901270
H	-1.377935	2.144998	2.474598
H	-2.231751	-2.868050	-0.140781
H	-3.620077	2.552696	-0.385752
H	4.375356	2.459888	-1.256460
H	3.490048	3.995109	-1.173963
H	4.511059	3.492222	0.187403
H	-6.664808	-0.078413	1.563279
H	-5.954071	-1.235035	0.422705
H	-5.173843	-0.936631	1.992199
H	0.281598	3.055072	-2.546475
H	0.679944	1.640832	-1.564201
H	-0.224454	1.443701	-3.085066

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	1.803799
S1	N9	1.669656
S1	O2	1.453156
S1	O3	1.447811
O4	C26	1.429076
O4	C20	1.319449
O5	C20	1.208420
O6	C21	1.213584
O7	C27	1.425304
O7	C23	1.322133
O8	C28	1.425303
O8	C24	1.321330
N9	C21	1.374810
N9	H32	1.032321
N10	C22	1.383541
N10	C21	1.374380
N10	H36	1.011726
N11	C23	1.326195
N11	C22	1.319364
N12	C24	1.329945
N12	C22	1.321751
C13	C14	1.498204
C13	H29	1.089836
C13	H30	1.089720
C14	C15	1.402305
C14	C16	1.391195
C15	C20	1.489386
C15	C17	1.392961
C16	C18	1.386720
C16	H31	1.083099
C17	C19	1.386302
C17	H33	1.080935
C18	C19	1.384760
C18	H34	1.081369
C19	H35	1.081104
C23	C25	1.389122
C24	C25	1.383551
C25	H37	1.079956
C26	H38	1.089361
C26	H40	1.089116
C26	H39	1.085628
C27	H43	1.089627
C27	H42	1.089319
C27	H41	1.086309
C28	H46	1.089971
C28	H45	1.088237
C28	H44	1.086227

Solvation input


CPCM Dielectric	-0.05419243Eh
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	-1764.53012342	Eh
Nuclear Repulsion	3169.77926556	Eh
Electronic Energy	-4934.30938899	Eh
One Electron Energy	-8722.36525228	Eh
Two Electron Energy	3788.05586329	Eh
Potential Energy	-3522.66364893	Eh
Kinetic Energy	1758.13352551	Eh
Virial Ratio	2.00363829
Dispersion correction	-0.033572747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.93681	3.25394	-3.68287
y	12.02651	-9.14030	2.88621
z	4.23957	-2.80524	1.43433
μ [Debye]			12.43951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53012342	Eh
Final Single Point Energy	-1764.56369617
CPCM Dielectric	-0.05419243	Eh
Nuclear Repulsion	3169.77926556	Eh
Dispersion correction	-0.033572747	Eh

Report data

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