cinosulfuron_CONF116_gas

Title:	cinosulfuron_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426908
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_CONF116_gas
S	-2.021770	-0.757542	1.030233
O	-0.801871	1.761496	0.143584
O	-1.525182	-0.161697	2.251705
O	-2.916000	-1.886869	1.082541
O	-2.180595	3.368876	2.104105
O	-1.641740	-1.931141	-1.687770
O	5.088387	-1.971478	-2.387584
O	3.505329	-0.368849	1.496746
N	-0.621209	-1.191197	0.209195
N	0.608913	-1.885515	-1.650257
N	2.052021	-1.093614	-0.015077
N	2.839662	-1.948777	-2.065914
N	4.366902	-1.173114	-0.445719
C	-2.752487	0.472151	-0.009198
C	-2.080055	1.667919	-0.266231
C	-4.025550	0.240704	-0.510410
C	-2.723672	2.644791	-1.018306
C	-0.317312	2.964542	0.712758
C	-4.657860	1.221103	-1.251569
C	-4.002082	2.419605	-1.496328
C	-0.802341	3.147080	2.131895
C	-0.645841	-1.680523	-1.062589
C	1.869348	-1.626812	-1.210141
C	-2.819795	3.119019	3.325570
C	4.056149	-1.696941	-1.626179
C	3.326529	-0.894128	0.308655
C	4.851689	-2.530727	-3.671528
C	4.838112	-0.144731	1.937912
H	-4.511631	-0.704657	-0.317276
H	-2.229457	3.580192	-1.240895
H	0.272663	-0.910791	0.619497
H	-0.573816	3.836348	0.102528
H	0.769219	2.871972	0.708676
H	-5.650437	1.048341	-1.642831
H	-4.488301	3.190609	-2.079511
H	-0.545934	2.254221	2.714850
H	-0.262690	3.997562	2.579386
H	0.555219	-2.274104	-2.580148
H	-2.664796	2.088493	3.661697
H	-2.481198	3.797095	4.119432
H	-3.886873	3.276974	3.175858
H	4.336665	-3.488991	-3.605115
H	5.834034	-2.674580	-4.112568
H	4.263572	-1.861454	-4.299511
H	5.406198	-1.073428	1.984094
H	4.746995	0.278827	2.934104
H	5.365232	0.552319	1.286927

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	1.768194
S1	N9	1.680396
S1	O3	1.446936
S1	O4	1.441445
O2	C18	1.416360
O2	C15	1.345533
O5	C24	1.401065
O5	C21	1.396263
O6	C22	1.202279
O7	C27	1.420316
O7	C25	1.311725
O8	C28	1.421677
O8	C26	1.311277
N9	C22	1.362894
N9	H31	1.022733
N10	C22	1.400637
N10	C23	1.359899
N10	H38	1.009248
N11	C26	1.330025
N11	C23	1.321305
N12	C23	1.333236
N12	C25	1.317812
N13	C25	1.328325
N13	C26	1.315024
C14	C15	1.395741
C14	C16	1.387613
C15	C17	1.390733
C16	C19	1.382141
C16	H29	1.080409
C17	C20	1.383310
C17	H30	1.081096
C18	C21	1.510802
C18	H32	1.094633
C18	H33	1.090475
C19	C20	1.387933
C19	H34	1.080806
C20	H35	1.082108
C21	H37	1.102176
C21	H36	1.096712
C24	H40	1.097566
C24	H39	1.094984
C24	H41	1.089045
C27	H44	1.090032
C27	H42	1.089922
C27	H43	1.086375
C28	H47	1.089732
C28	H45	1.089648
C28	H46	1.086325

Total SCF energy

	Value	Units
Total Energy	-1781.71945354	Eh
Nuclear Repulsion	3038.30169380	Eh
Electronic Energy	-4820.02114734	Eh
One Electron Energy	-8483.85785925	Eh
Two Electron Energy	3663.83671191	Eh
Potential Energy	-3557.08609651	Eh
Kinetic Energy	1775.36664297	Eh
Virial Ratio	2.00357831
Dispersion correction	-0.024641149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.49520	-2.40279	2.09242
y	17.32419	-15.95187	1.37232
z	4.40303	-5.29237	-0.88934
μ [Debye]			6.75009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71945354	Eh
Final Single Point Energy	-1781.74409469
Nuclear Repulsion	3038.3016938	Eh
Dispersion correction	-0.024641149	Eh

Report data

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