cinosulfuron_CONF27_gas

Title:	cinosulfuron_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426863
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_CONF27_gas
S	-2.026956	-1.221348	-0.140349
O	-0.775318	1.235853	0.885429
O	-1.748147	-1.507861	1.253018
O	-2.886655	-2.090779	-0.902318
O	-2.528367	1.487755	3.167320
O	-1.112215	-0.553256	-2.934384
O	3.231065	-1.267943	1.579136
O	5.513613	0.073764	-2.051905
N	-0.500259	-1.183886	-0.830478
N	1.085808	-0.572980	-2.422524
N	3.327853	-0.252026	-2.250380
N	2.102225	-0.955744	-0.366799
N	4.416409	-0.599642	-0.181591
C	-2.613402	0.435419	-0.333349
C	-1.953909	1.497704	0.287686
C	-3.763534	0.642601	-1.082075
C	-2.488896	2.775204	0.165383
C	-0.446421	1.852752	2.117104
C	-4.288882	1.916130	-1.192516
C	-3.648347	2.973772	-0.562865
C	-1.167033	1.202088	3.275076
C	-0.265243	-0.763157	-2.108768
C	2.206350	-0.597458	-1.646987
C	-3.352217	0.596909	3.869233
C	3.237169	-0.935041	0.310183
C	4.394819	-0.273368	-1.463101
C	2.002251	-1.671002	2.170411
C	6.707184	0.085785	-1.280753
H	-4.238498	-0.194144	-1.573526
H	-2.001377	3.621762	0.628397
H	0.294235	-1.224381	-0.188301
H	-0.639144	2.929671	2.100356
H	0.630424	1.720539	2.233947
H	-5.185005	2.083555	-1.772970
H	-4.049256	3.975129	-0.648629
H	-0.978217	0.121160	3.252739
H	-0.742727	1.589018	4.215645
H	1.243211	-0.281581	-3.376670
H	-3.235573	-0.431298	3.510405
H	-3.157545	0.611892	4.949203
H	-4.383466	0.905855	3.705769
H	1.247351	-0.885306	2.120539
H	2.234185	-1.884259	3.209918
H	1.600871	-2.568836	1.699553
H	6.643979	0.792042	-0.453068
H	7.492239	0.393751	-1.965624
H	6.936381	-0.900542	-0.878117

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	1.768062
S1	N9	1.675854
S1	O3	1.449585
S1	O4	1.440691
O2	C18	1.416249
O2	C15	1.347197
O5	C24	1.401791
O5	C21	1.395151
O6	C22	1.201275
O7	C27	1.421987
O7	C25	1.311908
O8	C28	1.421067
O8	C26	1.311065
N9	C22	1.366115
N9	H31	1.022376
N10	C22	1.399982
N10	C23	1.362964
N10	H38	1.009992
N11	C26	1.326152
N11	C23	1.319536
N12	C23	1.333451
N12	C25	1.321677
N13	C26	1.322569
N13	C25	1.320962
C14	C15	1.396089
C14	C16	1.387919
C15	C17	1.390387
C16	C19	1.382051
C16	H29	1.080397
C17	C20	1.383510
C17	H30	1.081072
C18	C21	1.511140
C18	H32	1.094156
C18	H33	1.091205
C19	C20	1.387571
C19	H34	1.080738
C20	H35	1.082035
C21	H37	1.102007
C21	H36	1.097523
C24	H40	1.097478
C24	H39	1.095250
C24	H41	1.088872
C27	H42	1.090724
C27	H44	1.090376
C27	H43	1.086207
C28	H45	1.089888
C28	H47	1.089719
C28	H46	1.086371

Total SCF energy

	Value	Units
Total Energy	-1781.71809728	Eh
Nuclear Repulsion	3088.57001203	Eh
Electronic Energy	-4870.28810931	Eh
One Electron Energy	-8583.53797794	Eh
Two Electron Energy	3713.24986863	Eh
Potential Energy	-3557.08380267	Eh
Kinetic Energy	1775.36570538	Eh
Virial Ratio	2.00357808
Dispersion correction	-0.027164974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61863	2.02470	1.40607
y	9.86633	-8.47102	1.39531
z	20.42796	-18.94160	1.48636
μ [Debye]			6.29482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71809728	Eh
Final Single Point Energy	-1781.74526226
Nuclear Repulsion	3088.57001203	Eh
Dispersion correction	-0.027164974	Eh

Report data

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