foramsulfuron_CONF155_gas

Title:	foramsulfuron_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428090
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_CONF155_gas
S	-0.895649	1.264492	-1.307903
O	-1.490026	1.245796	-2.620002
O	-0.389701	2.495998	-0.734161
O	0.349521	0.846199	1.868110
O	-0.658297	-1.616966	-2.051026
O	-6.398381	-2.103246	1.347836
O	5.699832	-3.093393	-0.237480
O	4.353030	1.302848	0.407080
N	0.412279	0.234827	-1.261443
N	-0.918799	2.659801	2.358943
N	-5.044290	-1.523365	-0.409315
N	1.492478	-1.817381	-1.409753
N	3.591601	-2.454004	-0.827228
N	2.911299	-0.218122	-0.497727
C	-2.044875	0.543968	-0.161661
C	-1.902107	0.757770	1.204708
C	-3.091257	-0.194801	-0.676329
C	-4.029653	-0.767106	0.178332
C	-2.854978	0.193932	2.040518
C	-0.708691	1.442641	1.811813
C	-3.908358	-0.561567	1.551589
C	-2.021361	3.514661	1.982290
C	0.198111	3.335957	2.977747
C	0.330830	-1.088489	-1.608291
C	2.715028	-1.465955	-0.885857
C	-6.116724	-2.121972	0.177942
C	4.778980	-2.148999	-0.326745
C	4.106829	0.072058	0.004411
C	5.112881	-0.874763	0.115796
C	5.370630	-4.401205	-0.675859
C	3.304096	2.262526	0.350876
H	-3.167170	-0.330393	-1.747337
H	-2.773839	0.342672	3.109648
H	-4.622821	-0.986390	2.237364
H	-4.964263	-1.652425	-1.405186
H	-2.833250	2.942586	1.544069
H	-1.704091	4.262112	1.251320
H	-2.409866	4.030707	2.861036
H	0.760974	3.927468	2.249599
H	-0.173448	4.009251	3.750095
H	0.871796	2.618609	3.436673
H	1.412449	-2.788335	-1.671057
H	-6.726192	-2.648407	-0.575479
H	6.083810	-0.640077	0.523629
H	4.531682	-4.817066	-0.117276
H	6.258315	-5.002210	-0.497161
H	5.125080	-4.422814	-1.738050
H	3.733638	3.184437	0.734010
H	2.457712	1.967947	0.971327
H	2.959823	2.429896	-0.670751
H	1.257079	0.551256	-0.771697

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	1.775879
S1	N9	1.665246
S1	O3	1.449748
S1	O2	1.440568
O4	C20	1.216028
O5	C24	1.205684
O6	C26	1.203467
O7	C30	1.418070
O7	C27	1.322050
O8	C31	1.422815
O8	C28	1.318181
N9	C24	1.370439
N9	H51	1.026482
N10	C22	1.445094
N10	C23	1.444851
N10	C20	1.350916
N11	C18	1.395258
N11	C26	1.361365
N11	H35	1.007383
N12	C24	1.385686
N12	C25	1.375716
N12	H42	1.008680
N13	C27	1.324153
N13	C25	1.322142
N14	C28	1.328773
N14	C25	1.321459
C15	C16	1.390345
C15	C17	1.380427
C16	C20	1.503950
C16	C19	1.387247
C17	C18	1.392324
C17	H32	1.082223
C18	C21	1.393841
C19	C21	1.385438
C19	H33	1.082472
C21	H34	1.077599
C22	H37	1.092548
C22	H38	1.090612
C22	H36	1.085574
C23	H39	1.094029
C23	H40	1.089909
C23	H41	1.085842
C26	H43	1.102827
C27	C29	1.389608
C28	C29	1.386008
C29	H44	1.078939
C30	H47	1.090418
C30	H45	1.090316
C30	H46	1.086796
C31	H50	1.090990
C31	H49	1.090001
C31	H48	1.086838

Total SCF energy

	Value	Units
Total Energy	-1913.34231199	Eh
Nuclear Repulsion	3491.68001479	Eh
Electronic Energy	-5405.02232678	Eh
One Electron Energy	-9565.39573919	Eh
Two Electron Energy	4160.37341241	Eh
Potential Energy	-3819.80344237	Eh
Kinetic Energy	1906.46113038	Eh
Virial Ratio	2.00360940
Dispersion correction	-0.030347346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.67952	-4.15204	0.52749
y	7.68530	-7.73003	-0.04472
z	12.32573	-11.86378	0.46195
μ [Debye]			1.78586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.34231199	Eh
Final Single Point Energy	-1913.37265934
Nuclear Repulsion	3491.68001479	Eh
Dispersion correction	-0.030347346	Eh

Report data

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