amidosulfuron_CONF152_gas

Title:	amidosulfuron_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429026
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H15N5O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
amidosulfuron_CONF152_gas
S	2.447464	0.124988	-1.929890
S	2.321827	-0.460343	0.915956
O	1.088972	-0.367919	-1.888909
O	2.796772	1.293962	-2.702513
O	3.034831	-0.071578	2.097629
O	2.280665	-1.831719	0.469049
O	1.047705	2.180628	1.425863
O	-5.466351	0.820858	0.137528
O	-2.472229	-2.693265	-0.362177
N	2.937297	0.462662	-0.341344
N	0.724793	-0.042800	1.041059
N	-1.058904	1.439782	1.095793
N	-3.260408	1.131711	0.624786
N	-1.748810	-0.663914	0.389503
C	3.759572	1.652652	-0.099606
C	3.525014	-1.205563	-2.414421
C	0.309546	1.255624	1.202334
C	-2.059023	0.586559	0.685542
C	-4.240268	0.336970	0.219790
C	-2.738127	-1.445469	-0.030667
C	-4.043627	-0.993278	-0.133028
C	-5.680777	2.183117	0.471193
C	-1.122822	-3.140666	-0.318591
H	4.695987	1.574792	-0.648331
H	3.985239	1.705854	0.958786
H	3.235947	2.558041	-0.388500
H	3.348747	-2.068279	-1.779555
H	3.293212	-1.443465	-3.451383
H	4.557724	-0.874493	-2.337103
H	-1.357317	2.390393	1.255223
H	-4.848628	-1.626602	-0.472147
H	-5.417814	2.392409	1.508345
H	-5.110577	2.851994	-0.173954
H	-6.743384	2.356565	0.324236
H	-1.145037	-4.168066	-0.671194
H	-0.477018	-2.548783	-0.967938
H	-0.721858	-3.122948	0.695889
H	0.030406	-0.713108	0.683916

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	C16	1.779396
S1	N10	1.696301
S1	O3	1.445731
S1	O4	1.444113
S2	N10	1.676766
S2	N11	1.655449
S2	O6	1.442946
S2	O5	1.433828
O7	C17	1.204357
O8	C22	1.418824
O8	C19	1.320679
O9	C23	1.422310
O9	C20	1.318179
N10	C15	1.466509
N11	C17	1.372714
N11	H38	1.029095
N12	C17	1.384890
N12	C18	1.377147
N12	H30	1.009024
N13	C19	1.325051
N13	C18	1.320685
N14	C20	1.328954
N14	C18	1.321951
C15	H24	1.088133
C15	H26	1.085068
C15	H25	1.083490
C16	H28	1.088862
C16	H29	1.087233
C16	H27	1.085543
C19	C21	1.390219
C20	C21	1.385383
C21	H31	1.078947
C22	H33	1.090293
C22	H32	1.090246
C22	H34	1.086653
C23	H37	1.090988
C23	H36	1.090431
C23	H35	1.086450

Total SCF energy

	Value	Units
Total Energy	-1948.87103222	Eh
Nuclear Repulsion	2604.35331453	Eh
Electronic Energy	-4553.22434675	Eh
One Electron Energy	-7856.63326439	Eh
Two Electron Energy	3303.40891764	Eh
Potential Energy	-3891.40382561	Eh
Kinetic Energy	1942.53279339	Eh
Virial Ratio	2.00326287
Dispersion correction	-0.021917361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.85016	2.10822	-0.74194
y	-0.72180	0.32128	-0.40052
z	-4.44808	3.86129	-0.58679
μ [Debye]			2.61103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.87103222	Eh
Final Single Point Energy	-1948.89294958
Nuclear Repulsion	2604.35331453	Eh
Dispersion correction	-0.021917361	Eh

Report data

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