amidosulfuron_CONF158_gas

Title:	amidosulfuron_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429020
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_CONF158_gas
S	2.381947	0.676114	1.823814
S	2.306361	-0.646044	-0.767970
O	2.676243	2.012124	2.284922
O	1.039689	0.143426	1.887073
O	2.272791	-1.862173	0.008317
O	3.053590	-0.550183	-1.987617
O	1.014292	1.750794	-1.988159
O	-5.483881	0.728669	-0.360185
O	-2.461286	-2.512048	1.029288
N	2.870126	0.601154	0.207414
N	0.711584	-0.296802	-1.026008
N	-1.082901	1.107104	-1.462180
N	-3.281191	0.916788	-0.919473
N	-1.755283	-0.744165	-0.228619
C	3.864076	1.535740	-0.327909
C	3.485570	-0.448516	2.652853
C	0.286870	0.912155	-1.523036
C	-2.075624	0.383636	-0.839719
C	-4.254222	0.248289	-0.317837
C	-2.737836	-1.396252	0.384315
C	-4.046769	-0.942296	0.369327
C	-5.709798	1.952427	-1.041793
C	-1.105952	-2.936786	1.112301
H	3.541544	1.896862	-1.298766
H	4.843917	1.069591	-0.415155
H	3.926359	2.386908	0.342116
H	3.347185	-1.450818	2.258933
H	4.510344	-0.115054	2.506982
H	3.239831	-0.420170	3.713167
H	-1.389818	1.979422	-1.865761
H	-4.846391	-1.470712	0.864852
H	-5.142711	2.772245	-0.600096
H	-5.451885	1.880753	-2.098713
H	-6.773310	2.151639	-0.940745
H	-1.119692	-3.836619	1.721022
H	-0.695387	-3.179560	0.131081
H	-0.474129	-2.186532	1.588749
H	0.017105	-0.853035	-0.507654

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	1.780472
S1	N10	1.690174
S1	O4	1.445481
S1	O3	1.443660
S2	N10	1.680687
S2	N11	1.652836
S2	O5	1.443163
S2	O6	1.433555
O7	C17	1.203660
O8	C22	1.418877
O8	C19	1.320840
O9	C23	1.422752
O9	C20	1.318132
N10	C15	1.465591
N11	C17	1.374407
N11	H38	1.029751
N12	C17	1.384912
N12	C18	1.377085
N12	H30	1.008967
N13	C19	1.325008
N13	C18	1.320607
N14	C20	1.329028
N14	C18	1.322118
C15	H25	1.088575
C15	H26	1.085034
C15	H24	1.084896
C16	H29	1.088787
C16	H28	1.087491
C16	H27	1.085787
C19	C21	1.390224
C20	C21	1.385499
C21	H31	1.078964
C22	H32	1.090314
C22	H33	1.090292
C22	H34	1.086717
C23	H36	1.091007
C23	H37	1.090451
C23	H35	1.086476

Total SCF energy

	Value	Units
Total Energy	-1948.87139881	Eh
Nuclear Repulsion	2605.23495422	Eh
Electronic Energy	-4554.10635302	Eh
One Electron Energy	-7858.39638888	Eh
Two Electron Energy	3304.29003586	Eh
Potential Energy	-3891.40449082	Eh
Kinetic Energy	1942.53309201	Eh
Virial Ratio	2.00326291
Dispersion correction	-0.021897509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.37159	1.69727	-0.67432
y	0.17451	-0.42171	-0.24720
z	4.61335	-3.90393	0.70942
μ [Debye]			2.56594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.87139881	Eh
Final Single Point Energy	-1948.89329632
Nuclear Repulsion	2605.23495422	Eh
Dispersion correction	-0.021897509	Eh

Report data

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