amidosulfuron_CONF153_gas

Title:	amidosulfuron_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429025
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_CONF153_gas
S	2.427771	0.630840	1.861021
S	2.304485	-0.618113	-0.764088
O	2.752252	1.947720	2.356444
O	1.078827	0.116394	1.930402
O	2.273089	-1.852681	-0.017328
O	3.035413	-0.496819	-1.991442
O	1.007675	1.802540	-1.934376
O	-5.499697	0.725695	-0.374701
O	-2.470577	-2.511968	1.006753
N	2.888006	0.600794	0.234039
N	0.708358	-0.254821	-0.992952
N	-1.090022	1.144505	-1.427632
N	-3.292665	0.935065	-0.909314
N	-1.763612	-0.725118	-0.223316
C	3.877793	1.545277	-0.291777
C	3.525643	-0.534884	2.638843
C	0.281356	0.956051	-1.481942
C	-2.084448	0.408121	-0.823849
C	-4.267428	0.252841	-0.326409
C	-2.748192	-1.390352	0.372177
C	-4.059567	-0.944482	0.349174
C	-5.726966	1.958548	-1.039032
C	-1.114417	-2.933237	1.089830
H	3.544692	1.927370	-1.250986
H	4.855896	1.079902	-0.400367
H	3.948956	2.381786	0.395544
H	3.284748	-0.544316	3.700761
H	3.375638	-1.520689	2.209316
H	4.552808	-0.205377	2.500897
H	-1.397821	2.018676	-1.826567
H	-4.861328	-1.483010	0.830159
H	-5.453828	1.907061	-2.093287
H	-6.793468	2.146856	-0.949519
H	-5.173375	2.775675	-0.575702
H	-0.486811	-2.187769	1.579370
H	-1.127567	-3.841401	1.686051
H	-0.698969	-3.161128	0.107065
H	0.014893	-0.823913	-0.488438

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	1.780237
S1	N10	1.691091
S1	O4	1.445378
S1	O3	1.443920
S2	N10	1.680026
S2	N11	1.652871
S2	O5	1.443189
S2	O6	1.433655
O7	C17	1.203653
O8	C22	1.418772
O8	C19	1.320761
O9	C23	1.422512
O9	C20	1.318249
N10	C15	1.465677
N11	C17	1.373919
N11	H38	1.029220
N12	C17	1.385331
N12	C18	1.376844
N12	H30	1.008992
N13	C19	1.324904
N13	C18	1.320895
N14	C20	1.329115
N14	C18	1.322046
C15	H25	1.088601
C15	H26	1.084998
C15	H24	1.084912
C16	H27	1.088939
C16	H29	1.087507
C16	H28	1.085729
C19	C21	1.390396
C20	C21	1.385292
C21	H31	1.078972
C22	H34	1.090337
C22	H32	1.090279
C22	H33	1.086692
C23	H37	1.091035
C23	H35	1.090533
C23	H36	1.086469

Total SCF energy

	Value	Units
Total Energy	-1948.87150320	Eh
Nuclear Repulsion	2601.70255327	Eh
Electronic Energy	-4550.57405647	Eh
One Electron Energy	-7851.32469249	Eh
Two Electron Energy	3300.75063602	Eh
Potential Energy	-3891.40179369	Eh
Kinetic Energy	1942.53029049	Eh
Virial Ratio	2.00326441
Dispersion correction	-0.021791803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.40280	1.71945	-0.68335
y	-0.02156	-0.26126	-0.28283
z	4.45574	-3.78396	0.67178
μ [Debye]			2.53956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.8715032	Eh
Final Single Point Energy	-1948.893295
Nuclear Repulsion	2601.70255327	Eh
Dispersion correction	-0.021791803	Eh

Report data

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