amidosulfuron_CONF158_water

Title:	amidosulfuron_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429003
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_water
S	2.219006	0.772215	1.754142
S	2.300049	-0.670883	-0.768623
O	2.331108	2.174307	2.102436
O	0.918293	0.133681	1.775766
O	2.291463	-1.883196	0.016009
O	3.085547	-0.591906	-1.973357
O	1.040080	1.629901	-2.117139
O	-5.421947	0.778659	-0.215863
O	-2.438795	-2.583019	0.945480
N	2.789392	0.628182	0.168783
N	0.712397	-0.377534	-1.095343
N	-1.060732	1.055210	-1.524684
N	-3.240289	0.920055	-0.884941
N	-1.737323	-0.802091	-0.303579
C	3.962732	1.403687	-0.256658
C	3.367795	-0.153992	2.725139
C	0.288393	0.824129	-1.612345
C	-2.051522	0.348322	-0.871968
C	-4.203855	0.266699	-0.249619
C	-2.709939	-1.439320	0.341192
C	-4.000210	-0.944364	0.401742
C	-5.669791	2.028976	-0.855297
C	-1.096106	-3.066175	0.934135
H	3.788809	1.831575	-1.238685
H	4.867742	0.801286	-0.261215
H	4.098628	2.228878	0.435255
H	3.336150	-1.198679	2.428383
H	4.367827	0.251754	2.586931
H	3.072979	-0.054167	3.768936
H	-1.358282	1.930226	-1.935993
H	-4.792723	-1.460348	0.923061
H	-5.064633	2.827350	-0.427704
H	-5.491852	1.975296	-1.928653
H	-6.719793	2.243335	-0.678007
H	-1.112878	-3.994587	1.497670
H	-0.751226	-3.275403	-0.078512
H	-0.417031	-2.368352	1.424027
H	0.002554	-0.932232	-0.585887

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	1.766468
S1	N10	1.690990
S1	O4	1.449154
S1	O3	1.449047
S2	N10	1.675039
S2	N11	1.647252
S2	O5	1.444100
S2	O6	1.440357
O7	C17	1.212072
O8	C22	1.426042
O8	C19	1.321738
O9	C23	1.427019
O9	C20	1.321639
N10	C15	1.469399
N11	C17	1.375160
N11	H38	1.034946
N12	C18	1.381084
N12	C17	1.371576
N12	H30	1.011615
N13	C19	1.326261
N13	C18	1.319172
N14	C20	1.329576
N14	C18	1.321074
C15	H25	1.087176
C15	H26	1.085427
C15	H24	1.085225
C16	H29	1.089217
C16	H28	1.088024
C16	H27	1.086479
C19	C21	1.390114
C20	C21	1.383274
C21	H31	1.079856
C22	H33	1.089329
C22	H32	1.089244
C22	H34	1.086225
C23	H36	1.090033
C23	H37	1.089997
C23	H35	1.086187

Solvation input


CPCM Dielectric	-0.04707075Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1948.89482842	Eh
Nuclear Repulsion	2613.81864473	Eh
Electronic Energy	-4562.71347315	Eh
One Electron Energy	-7876.47649252	Eh
Two Electron Energy	3313.76301938	Eh
Potential Energy	-3891.36743105	Eh
Kinetic Energy	1942.47260263	Eh
Virial Ratio	2.00330621
Dispersion correction	-0.022081926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.79617	1.17476	-0.62142
y	0.38267	-0.75071	-0.36805
z	5.45319	-4.04833	1.40486
μ [Debye]			4.01511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.89482842	Eh
Final Single Point Energy	-1948.91691035
CPCM Dielectric	-0.04707075	Eh
Nuclear Repulsion	2613.81864473	Eh
Dispersion correction	-0.022081926	Eh

Report data

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