cinosulfuron_CONF127_gas

Title:	cinosulfuron_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426905
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF127_gas
S	-2.379059	-1.640401	-0.149792
O	-1.466990	0.873644	1.081768
O	-2.060021	-2.012873	1.211176
O	-3.113638	-2.534357	-1.008670
O	1.204598	2.576799	2.705996
O	-1.536078	-0.496883	-2.828879
O	2.879785	-1.559075	1.549282
O	4.967754	0.722648	-1.710707
N	-0.872168	-1.327940	-0.813347
N	0.654258	-0.380201	-2.292827
N	2.843728	0.163329	-2.020421
N	1.717417	-1.025445	-0.328241
N	3.965135	-0.416591	-0.021597
C	-3.191340	-0.068506	-0.184431
C	-2.658238	1.034650	0.494677
C	-4.394487	0.028216	-0.862918
C	-3.374649	2.227037	0.494304
C	-0.836547	1.977723	1.698167
C	-5.101101	1.219250	-0.857484
C	-4.587211	2.307583	-0.174400
C	0.537138	1.500006	2.122513
C	-0.674964	-0.736102	-2.026291
C	1.773369	-0.420423	-1.515827
C	2.516183	2.258492	3.079939
C	2.841332	-0.992385	0.368124
C	3.903231	0.133940	-1.223181
C	1.728271	-2.256697	2.014126
C	6.149503	0.746783	-0.921829
H	-4.771245	-0.830725	-1.399295
H	-2.999795	3.099377	1.011060
H	-0.070566	-1.423113	-0.186974
H	-1.408791	2.322131	2.566446
H	-0.737896	2.814994	0.998275
H	-6.040208	1.293885	-1.386741
H	-5.129741	3.243613	-0.160744
H	0.436830	0.657090	2.822805
H	1.073572	1.125860	1.238978
H	0.778548	0.077953	-3.184365
H	3.126762	1.945343	2.223019
H	2.964462	3.149769	3.515909
H	2.550990	1.453368	3.824351
H	0.866632	-1.598856	2.131856
H	2.005108	-2.660738	2.983492
H	1.456392	-3.074364	1.346391
H	6.506552	-0.258557	-0.700008
H	5.994071	1.275199	0.018699
H	6.887023	1.274330	-1.519985

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	C14	1.769705
S1	N9	1.675905
S1	O3	1.446636
S1	O4	1.440984
O2	C18	1.412939
O2	C15	1.337786
O5	C24	1.400503
O5	C21	1.394790
O6	C22	1.201204
O7	C27	1.424339
O7	C25	1.310630
O8	C28	1.421071
O8	C26	1.310522
N9	C22	1.363963
N9	H31	1.021747
N10	C22	1.401620
N10	C23	1.362995
N10	H38	1.010046
N11	C26	1.326274
N11	C23	1.319488
N12	C23	1.333995
N12	C25	1.322574
N13	C26	1.323148
N13	C25	1.321497
C14	C15	1.400835
C14	C16	1.384652
C15	C17	1.391054
C16	C19	1.384881
C16	H29	1.080475
C17	C20	1.387069
C17	H30	1.080985
C18	C21	1.515023
C18	H33	1.095721
C18	H32	1.095440
C19	C20	1.383891
C19	H34	1.080558
C20	H35	1.081978
C21	H36	1.100444
C21	H37	1.099264
C24	H39	1.097807
C24	H41	1.097080
C24	H40	1.088760
C27	H42	1.090430
C27	H44	1.090123
C27	H43	1.086075
C28	H46	1.089943
C28	H45	1.089678
C28	H47	1.086293

Total SCF energy

	Value	Units
Total Energy	-1781.72003746	Eh
Nuclear Repulsion	3093.49937263	Eh
Electronic Energy	-4875.21941009	Eh
One Electron Energy	-8592.46407752	Eh
Two Electron Energy	3717.24466743	Eh
Potential Energy	-3557.07337953	Eh
Kinetic Energy	1775.35334206	Eh
Virial Ratio	2.00358616
Dispersion correction	-0.027225752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.64307	-11.00871	1.63436
y	13.53035	-12.06512	1.46524
z	15.96441	-14.95082	1.01359
μ [Debye]			6.14538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.72003746	Eh
Final Single Point Energy	-1781.74726322
Nuclear Repulsion	3093.49937263	Eh
Dispersion correction	-0.027225752	Eh

Report data

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