cinosulfuron_CONF101_gas

Title:	cinosulfuron_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426917
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_CONF101_gas
S	-2.321525	-1.568566	-0.198991
O	-1.528931	0.905945	1.209003
O	-2.013015	-1.962508	1.158216
O	-3.038099	-2.459110	-1.077137
O	1.236103	1.422484	2.050374
O	-1.502543	-0.365639	-2.849579
O	2.921081	-1.592867	1.449555
O	5.012136	0.828518	-1.709295
N	-0.820344	-1.215685	-0.847080
N	0.686964	-0.225974	-2.316504
N	2.880374	0.303872	-2.030596
N	1.758755	-0.962743	-0.394560
N	4.009361	-0.382590	-0.070295
C	-3.145039	-0.003125	-0.226750
C	-2.665837	1.079890	0.522330
C	-4.288772	0.113503	-0.998365
C	-3.382897	2.273298	0.489079
C	-1.102336	1.937732	2.072645
C	-4.995348	1.303892	-1.021115
C	-4.536712	2.373860	-0.273881
C	0.101486	1.494756	2.864130
C	-0.634474	-0.603981	-2.053190
C	1.810519	-0.299266	-1.547667
C	2.425934	1.382347	2.792424
C	2.881242	-0.965834	0.299117
C	3.943879	0.225558	-1.243149
C	1.733370	-2.222113	1.919456
C	6.198135	0.800314	-0.928808
H	-4.619732	-0.731587	-1.584380
H	-3.050600	3.137881	1.045243
H	-0.011765	-1.312678	-0.227235
H	-1.899388	2.189922	2.781881
H	-0.853262	2.843342	1.507540
H	-5.888162	1.392938	-1.623205
H	-5.074879	3.312490	-0.284708
H	0.239653	2.241368	3.661379
H	-0.106769	0.536688	3.362186
H	0.803965	0.266696	-3.190080
H	2.541438	2.274648	3.421561
H	2.487316	0.502482	3.443740
H	3.259563	1.344762	2.093522
H	1.403532	-3.014867	1.247431
H	0.919894	-1.507848	2.048481
H	1.993369	-2.653865	2.881702
H	6.541295	-0.218771	-0.751898
H	6.057688	1.290346	0.034782
H	6.940657	1.341662	-1.508404

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	1.769054
S1	N9	1.672749
S1	O3	1.446506
S1	O4	1.441419
O2	C18	1.411540
O2	C15	1.339527
O5	C24	1.402835
O5	C21	1.398134
O6	C22	1.201909
O7	C27	1.423873
O7	C25	1.310826
O8	C28	1.420052
O8	C26	1.312260
N9	C22	1.365075
N9	H31	1.023433
N10	C22	1.399436
N10	C23	1.363399
N10	H38	1.009727
N11	C26	1.325613
N11	C23	1.319691
N12	C23	1.331367
N12	C25	1.319536
N13	C26	1.322769
N13	C25	1.322608
C14	C15	1.401313
C14	C16	1.384600
C15	C17	1.392661
C16	C19	1.384483
C16	H29	1.080336
C17	C20	1.386907
C17	H30	1.080390
C18	C21	1.507270
C18	H32	1.096315
C18	H33	1.096135
C19	C20	1.383307
C19	H34	1.080536
C20	H35	1.082020
C21	H36	1.100966
C21	H37	1.099693
C24	H39	1.097887
C24	H40	1.096423
C24	H41	1.088492
C27	H42	1.090353
C27	H43	1.090213
C27	H44	1.086244
C28	H46	1.090120
C28	H45	1.089766
C28	H47	1.086429

Total SCF energy

	Value	Units
Total Energy	-1781.72108160	Eh
Nuclear Repulsion	3119.90039992	Eh
Electronic Energy	-4901.62148152	Eh
One Electron Energy	-8646.10567960	Eh
Two Electron Energy	3744.48419808	Eh
Potential Energy	-3557.08206868	Eh
Kinetic Energy	1775.36098708	Eh
Virial Ratio	2.00358242
Dispersion correction	-0.027566032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.82874	-9.46562	1.36312
y	13.11726	-11.20294	1.91432
z	18.56491	-16.87462	1.69029
μ [Debye]			7.35797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.7210816	Eh
Final Single Point Energy	-1781.74864764
Nuclear Repulsion	3119.90039992	Eh
Dispersion correction	-0.027566032	Eh

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