bensulfuron_CONF512_gas

Title:	bensulfuron_CONF512_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427482
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_CONF512_gas
S	2.105972	-1.481549	0.771421
O	2.592292	-2.691893	1.379303
O	2.463318	-0.174875	1.293472
O	3.343696	2.439698	-0.259956
O	4.485056	0.648883	-0.952111
O	-0.027315	-3.477126	-0.098046
O	-5.682237	0.130244	0.912673
O	-1.648322	2.383004	1.399976
N	0.432844	-1.430103	0.802754
N	-1.749052	-2.112933	0.422634
N	-3.715657	-0.997632	0.669749
N	-1.672698	0.147866	0.948868
C	2.477450	-1.532280	-0.992909
C	1.792223	-0.412239	-1.710686
C	2.209424	0.920695	-1.617449
C	0.633523	-0.701192	-2.424115
C	1.463148	1.920679	-2.234077
C	-0.096248	0.296275	-3.049504
C	0.319614	1.613571	-2.952961
C	3.469619	1.288193	-0.908844
C	-0.393724	-2.417462	0.345063
C	-2.396081	-0.931111	0.698946
C	-4.361116	0.132964	0.916152
C	-2.332151	1.279012	1.174147
C	-3.716731	1.337558	1.176031
C	4.476312	2.872288	0.484584
C	-6.355517	-1.093624	0.663228
C	-0.226873	2.336497	1.333313
H	2.140660	-2.507269	-1.344416
H	3.564292	-1.494256	-1.057036
H	0.300126	-1.729709	-2.489301
H	0.002315	-0.523284	1.015008
H	1.782947	2.950978	-2.160235
H	-0.988323	0.042892	-3.606367
H	-0.241759	2.402458	-3.435073
H	-2.356120	-2.877222	0.167708
H	-4.256295	2.252728	1.364697
H	4.742495	2.142830	1.248989
H	5.339999	3.044150	-0.158002
H	4.183542	3.805845	0.957332
H	-6.109981	-1.849597	1.409487
H	-7.415615	-0.861102	0.717745
H	-6.120545	-1.491352	-0.324332
H	0.106900	3.354738	1.511701
H	0.198643	1.684566	2.097007
H	0.125109	2.011386	0.353621

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	1.803727
S1	N9	1.674212
S1	O3	1.451768
S1	O2	1.439083
O4	C26	1.422776
O4	C20	1.327733
O5	C20	1.200709
O6	C21	1.205607
O7	C27	1.418937
O7	C23	1.321128
O8	C28	1.423771
O8	C24	1.318112
N9	C21	1.366592
N9	H32	1.026025
N10	C21	1.391283
N10	C22	1.375390
N10	H36	1.008790
N11	C23	1.324983
N11	C22	1.321574
N12	C24	1.328578
N12	C22	1.322851
C13	C14	1.496406
C13	H29	1.089765
C13	H30	1.089396
C14	C15	1.399808
C14	C16	1.391065
C15	C20	1.491733
C15	C17	1.391807
C16	C18	1.385142
C16	H31	1.083167
C17	C19	1.385200
C17	H33	1.081314
C18	C19	1.384749
C18	H34	1.081710
C19	H35	1.081626
C23	C25	1.390617
C24	C25	1.385819
C25	H37	1.079009
C26	H39	1.090142
C26	H38	1.089623
C26	H40	1.086616
C27	H41	1.090269
C27	H43	1.090263
C27	H42	1.086668
C28	H46	1.090589
C28	H45	1.090553
C28	H44	1.086297

Total SCF energy

	Value	Units
Total Energy	-1764.50703258	Eh
Nuclear Repulsion	3064.40960655	Eh
Electronic Energy	-4828.91663913	Eh
One Electron Energy	-8511.31856702	Eh
Two Electron Energy	3682.40192789	Eh
Potential Energy	-3522.70366633	Eh
Kinetic Energy	1758.19663376	Eh
Virial Ratio	2.00358913
Dispersion correction	-0.028862321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.55708	3.43535	-2.12173
y	10.86269	-9.12959	1.73310
z	-3.88011	3.01250	-0.86761
μ [Debye]			7.30436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50703258	Eh
Final Single Point Energy	-1764.5358949
Nuclear Repulsion	3064.40960655	Eh
Dispersion correction	-0.028862321	Eh

Report data

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