amidosulfuron_CONF147_gas

Title:	amidosulfuron_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429028
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_CONF147_gas
S	2.389007	0.559324	1.870055
S	2.306876	-0.622639	-0.788225
O	2.687080	1.869006	2.399877
O	1.046145	0.025770	1.907676
O	2.269341	-1.877606	-0.076684
O	3.054021	-0.464937	-2.001612
O	1.021708	1.837800	-1.883582
O	-5.480870	0.754241	-0.316737
O	-2.470224	-2.561585	0.911403
N	2.874551	0.569965	0.250942
N	0.713047	-0.255538	-1.027551
N	-1.077867	1.172924	-1.394953
N	-3.277204	0.962740	-0.864477
N	-1.757335	-0.735855	-0.256742
C	3.869575	1.530123	-0.234924
C	3.492014	-0.608948	2.636212
C	0.291604	0.978042	-1.463426
C	-2.073418	0.422334	-0.810450
C	-4.252839	0.268558	-0.297161
C	-2.742444	-1.413741	0.323337
C	-4.049587	-0.954798	0.331207
C	-5.702728	2.009714	-0.939385
C	-1.117376	-2.997831	0.967710
H	3.552112	1.933122	-1.190812
H	4.851262	1.070682	-0.336750
H	3.924978	2.350995	0.472478
H	3.349170	-1.589512	2.192444
H	4.517466	-0.271475	2.504405
H	3.249789	-0.634213	3.697453
H	-1.381072	2.065567	-1.754486
H	-4.851137	-1.504078	0.800181
H	-5.442197	1.988355	-1.997817
H	-6.766061	2.205859	-0.831575
H	-5.135300	2.806262	-0.457487
H	-0.478861	-2.276050	1.478221
H	-1.134156	-3.926842	1.530874
H	-0.712159	-3.193833	-0.026195
H	0.016980	-0.836767	-0.540107

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	1.780023
S1	N10	1.690383
S1	O4	1.445467
S1	O3	1.443893
S2	N10	1.680603
S2	N11	1.652976
S2	O5	1.443136
S2	O6	1.433668
O7	C17	1.203647
O8	C22	1.418846
O8	C19	1.320731
O9	C23	1.422561
O9	C20	1.318132
N10	C15	1.465620
N11	C17	1.374526
N11	H38	1.029533
N12	C17	1.384962
N12	C18	1.377008
N12	H30	1.008964
N13	C19	1.324990
N13	C18	1.320628
N14	C20	1.329083
N14	C18	1.322083
C15	H25	1.088652
C15	H26	1.085043
C15	H24	1.084856
C16	H29	1.088827
C16	H28	1.087572
C16	H27	1.085744
C19	C21	1.390237
C20	C21	1.385393
C21	H31	1.078947
C22	H34	1.090270
C22	H32	1.090234
C22	H33	1.086634
C23	H37	1.091084
C23	H35	1.090546
C23	H36	1.086507

Total SCF energy

	Value	Units
Total Energy	-1948.87142100	Eh
Nuclear Repulsion	2604.72794709	Eh
Electronic Energy	-4553.59936809	Eh
One Electron Energy	-7857.38304978	Eh
Two Electron Energy	3303.78368169	Eh
Potential Energy	-3891.40375467	Eh
Kinetic Energy	1942.53233367	Eh
Virial Ratio	2.00326331
Dispersion correction	-0.021879701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.37621	1.70145	-0.67476
y	-0.05925	-0.22281	-0.28206
z	4.57470	-3.88671	0.68799
μ [Debye]			2.55219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.871421	Eh
Final Single Point Energy	-1948.8933007
Nuclear Repulsion	2604.72794709	Eh
Dispersion correction	-0.021879701	Eh

Report data

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