bensulfuron_CONF505_water

Title:	bensulfuron_CONF505_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427379
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_CONF505_water
S	0.508453	-2.695196	-1.181707
O	-0.695656	-3.132413	-1.866409
O	1.377673	-3.675996	-0.565099
O	0.497624	2.116475	-0.645975
O	0.196230	0.952822	-2.517368
O	1.746288	-1.650208	1.419422
O	-3.821355	0.499392	-0.555409
O	-2.752172	3.115691	3.129481
N	-0.033340	-1.626689	-0.022763
N	0.047433	-0.238336	1.834857
N	-1.901635	0.103569	0.619089
N	-1.342483	1.438366	2.482631
C	1.459294	-1.675361	-2.321789
C	2.423879	-0.796417	-1.591154
C	2.109460	0.499242	-1.146123
C	3.656971	-1.342353	-1.256675
C	3.035276	1.195622	-0.369757
C	4.575822	-0.634867	-0.499461
C	4.259932	0.635522	-0.047885
C	0.840287	1.184185	-1.519489
C	0.668954	-1.213580	1.085735
C	-1.118097	0.462732	1.622217
C	-3.019549	0.803636	0.451073
C	-2.465942	2.120199	2.308411
C	-3.371671	1.846569	1.289218
C	-0.590613	2.976672	-0.990329
C	-3.433428	-0.535833	-1.457292
C	-1.830524	3.443593	4.167995
H	0.736495	-1.138696	-2.928171
H	1.977541	-2.392287	-2.961861
H	3.902961	-2.339199	-1.598420
H	-0.953113	-1.185326	-0.174384
H	2.813306	2.194931	-0.024231
H	5.532026	-1.079231	-0.258878
H	4.965974	1.197267	0.548079
H	0.590589	0.069724	2.630598
H	-4.278424	2.416861	1.152375
H	-0.327095	3.611808	-1.836232
H	-1.494320	2.421696	-1.235001
H	-0.767416	3.599479	-0.118560
H	-4.230069	-0.597724	-2.192906
H	-2.501519	-0.292430	-1.969943
H	-3.343141	-1.498139	-0.953524
H	-2.270388	4.286601	4.693066
H	-1.697379	2.616964	4.864768
H	-0.861069	3.737587	3.767178

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	1.801097
S1	N9	1.666853
S1	O2	1.452534
S1	O3	1.448350
O4	C26	1.429258
O4	C20	1.322728
O5	C20	1.210000
O6	C21	1.209396
O7	C27	1.426734
O7	C23	1.322295
O8	C28	1.426698
O8	C24	1.321775
N9	C21	1.375734
N9	H32	1.031394
N10	C21	1.377887
N10	C22	1.376653
N10	H36	1.011495
N11	C23	1.329682
N11	C22	1.322572
N12	C24	1.325673
N12	C22	1.320047
C13	C14	1.495592
C13	H30	1.091904
C13	H29	1.085425
C14	C15	1.405576
C14	C16	1.389402
C15	C20	1.489748
C15	C17	1.394570
C16	C18	1.384990
C16	H31	1.082129
C17	C19	1.384592
C17	H33	1.080406
C18	C19	1.384773
C18	H34	1.081511
C19	H35	1.081307
C23	C25	1.383541
C24	C25	1.390673
C25	H37	1.079889
C26	H38	1.090134
C26	H39	1.088370
C26	H40	1.085877
C27	H42	1.091105
C27	H43	1.089939
C27	H41	1.086092
C28	H46	1.089463
C28	H45	1.089282
C28	H44	1.086205

Solvation input


CPCM Dielectric	-0.05243154Eh
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	-1764.52875341	Eh
Nuclear Repulsion	3150.05244477	Eh
Electronic Energy	-4914.58119819	Eh
One Electron Energy	-8683.69408529	Eh
Two Electron Energy	3769.11288711	Eh
Potential Energy	-3522.65700985	Eh
Kinetic Energy	1758.12825644	Eh
Virial Ratio	2.00364052
Dispersion correction	-0.031988838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.15627	1.91568	-0.24059
y	14.54108	-10.62737	3.91370
z	1.21277	-0.44830	0.76447
μ [Debye]			10.15427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52875341	Eh
Final Single Point Energy	-1764.56074225
CPCM Dielectric	-0.05243154	Eh
Nuclear Repulsion	3150.05244477	Eh
Dispersion correction	-0.031988838	Eh

Report data

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