foramsulfuron_CONF165_gas

Title:	foramsulfuron_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428080
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF165_gas
S	-0.938778	1.252900	-1.318533
O	-1.510332	1.212240	-2.640359
O	-0.455820	2.496355	-0.750816
O	0.248565	0.904461	1.885862
O	-0.652879	-1.626088	-2.050727
O	-6.445834	-2.147869	1.289613
O	5.726346	-3.006909	-0.240729
O	4.296815	1.353111	0.469225
N	0.378694	0.237747	-1.237968
N	-1.055749	2.705949	2.326115
N	-5.074142	-1.568105	-0.454284
N	1.496426	-1.793977	-1.396619
N	3.606496	-2.398270	-0.821356
N	2.882969	-0.180564	-0.459010
C	-2.101042	0.534737	-0.183525
C	-1.988536	0.773504	1.181472
C	-3.128689	-0.224782	-0.706293
C	-4.078273	-0.791997	0.139469
C	-2.951961	0.213638	2.007922
C	-0.816902	1.484385	1.800447
C	-3.987052	-0.561471	1.511271
C	-2.163565	3.538368	1.915370
C	0.040462	3.408330	2.952717
C	0.323518	-1.083995	-1.596424
C	2.711307	-1.426186	-0.866237
C	-6.146582	-2.175265	0.124212
C	4.787880	-2.078649	-0.315756
C	4.072983	0.124225	0.048118
C	5.096801	-0.805237	0.146615
C	5.421690	-4.313867	-0.699478
C	3.232100	2.295982	0.425299
H	-3.181071	-0.379906	-1.776138
H	-2.893970	0.382134	3.075701
H	-4.711086	-0.981711	2.189761
H	-4.979564	-1.705534	-1.447810
H	-2.570196	4.068657	2.777346
H	-2.962579	2.946417	1.479789
H	-1.846172	4.273589	1.171935
H	0.610963	3.991447	2.223600
H	-0.354388	4.092751	3.703577
H	0.713205	2.708748	3.439939
H	1.435026	-2.763145	-1.669566
H	-6.738018	-2.718057	-0.631991
H	6.062771	-0.557967	0.558868
H	4.599175	-4.758789	-0.138434
H	6.324843	-4.897800	-0.542104
H	5.163706	-4.322010	-1.758943
H	3.644116	3.217470	0.828373
H	2.386778	1.976436	1.034950
H	2.891082	2.477045	-0.595279
H	1.211945	0.567096	-0.737708

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	C15	1.776192
S1	N9	1.665160
S1	O3	1.449735
S1	O2	1.440677
O4	C20	1.216071
O5	C24	1.205656
O6	C26	1.203521
O7	C30	1.418240
O7	C27	1.322125
O8	C31	1.422868
O8	C28	1.318178
N9	C24	1.370597
N9	H51	1.026176
N10	C22	1.445299
N10	C23	1.444869
N10	C20	1.351145
N11	C18	1.395221
N11	C26	1.361407
N11	H35	1.007435
N12	C24	1.385536
N12	C25	1.375686
N12	H42	1.008740
N13	C27	1.324182
N13	C25	1.322242
N14	C28	1.328988
N14	C25	1.321694
C15	C16	1.390282
C15	C17	1.380657
C16	C20	1.503731
C16	C19	1.387320
C17	C18	1.392392
C17	H32	1.082301
C18	C21	1.394024
C19	C21	1.385233
C19	H33	1.082546
C21	H34	1.077579
C22	H38	1.092696
C22	H36	1.090669
C22	H37	1.085615
C23	H39	1.094125
C23	H40	1.090013
C23	H41	1.085994
C26	H43	1.102843
C27	C29	1.389531
C28	C29	1.386292
C29	H44	1.078978
C30	H45	1.090531
C30	H47	1.090453
C30	H46	1.086936
C31	H50	1.091172
C31	H49	1.090116
C31	H48	1.086907

Total SCF energy

	Value	Units
Total Energy	-1913.34240040	Eh
Nuclear Repulsion	3487.21222285	Eh
Electronic Energy	-5400.55462324	Eh
One Electron Energy	-9556.45902604	Eh
Two Electron Energy	4155.90440280	Eh
Potential Energy	-3819.79448063	Eh
Kinetic Energy	1906.45208023	Eh
Virial Ratio	2.00361421
Dispersion correction	-0.030227899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.34864	-3.83492	0.51372
y	7.92543	-7.95481	-0.02938
z	12.17953	-11.73797	0.44156
μ [Debye]			1.72346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.3424004	Eh
Final Single Point Energy	-1913.37262829
Nuclear Repulsion	3487.21222285	Eh
Dispersion correction	-0.030227899	Eh

Report data

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