amidosulfuron_CONF158_octanol

Title:	amidosulfuron_CONF158_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429012
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_octanol
S	2.289015	0.728854	1.792025
S	2.291056	-0.653788	-0.764179
O	2.422830	2.118373	2.175740
O	0.989753	0.090191	1.838783
O	2.281024	-1.875038	0.005632
O	3.053743	-0.560689	-1.980653
O	1.019841	1.666785	-2.083701
O	-5.455536	0.766199	-0.272435
O	-2.462970	-2.555542	0.975725
N	2.812697	0.622705	0.187996
N	0.700855	-0.335954	-1.049916
N	-1.079926	1.077209	-1.499781
N	-3.266380	0.918884	-0.896817
N	-1.753711	-0.775488	-0.266997
C	3.947294	1.433756	-0.269464
C	3.463310	-0.229613	2.702547
C	0.273860	0.857969	-1.581064
C	-2.070549	0.364138	-0.856853
C	-4.235557	0.263101	-0.273932
C	-2.732659	-1.420157	0.360878
C	-4.030913	-0.939994	0.392335
C	-5.691690	2.004113	-0.937574
C	-1.120526	-3.036187	0.982734
H	3.731887	1.856987	-1.245635
H	4.869968	0.858473	-0.305047
H	4.077994	2.262413	0.419969
H	3.430162	-1.263286	2.367969
H	4.459219	0.185092	2.559932
H	3.191741	-0.170290	3.756109
H	-1.385946	1.945630	-1.919289
H	-4.827464	-1.462321	0.901818
H	-5.098219	2.812380	-0.510078
H	-5.486710	1.934119	-2.006023
H	-6.746901	2.218645	-0.789553
H	-1.143807	-3.963199	1.549572
H	-0.762969	-3.250617	-0.025162
H	-0.446190	-2.336965	1.478207
H	-0.004940	-0.898830	-0.546512

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	1.768242
S1	N10	1.690686
S1	O4	1.448502
S1	O3	1.447725
S2	N10	1.675763
S2	N11	1.646634
S2	O5	1.443662
S2	O6	1.438808
O7	C17	1.209676
O8	C22	1.424995
O8	C19	1.319643
O9	C23	1.425912
O9	C20	1.319041
N10	C15	1.467782
N11	C17	1.374735
N11	H38	1.033630
N12	C18	1.379551
N12	C17	1.373830
N12	H30	1.011825
N13	C19	1.325647
N13	C18	1.318845
N14	C20	1.329723
N14	C18	1.321765
C15	H25	1.087908
C15	H26	1.085851
C15	H24	1.085557
C16	H29	1.089615
C16	H28	1.088188
C16	H27	1.086978
C19	C21	1.390406
C20	C21	1.384561
C21	H31	1.080228
C22	H33	1.090183
C22	H32	1.090072
C22	H34	1.086924
C23	H36	1.090725
C23	H37	1.090474
C23	H35	1.086830

Solvation input


CPCM Dielectric	-0.03852610Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1948.89439445	Eh
Nuclear Repulsion	2608.64864246	Eh
Electronic Energy	-4557.54303692	Eh
One Electron Energy	-7866.01080310	Eh
Two Electron Energy	3308.46776618	Eh
Potential Energy	-3891.37884747	Eh
Kinetic Energy	1942.48445302	Eh
Virial Ratio	2.00329987
Dispersion correction	-0.021922766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.80458	1.21548	-0.58910
y	0.29289	-0.64042	-0.34753
z	5.06214	-3.85841	1.20373
μ [Debye]			3.51906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.89439445	Eh
Final Single Point Energy	-1948.91631722
CPCM Dielectric	-0.0385261	Eh
Nuclear Repulsion	2608.64864246	Eh
Dispersion correction	-0.021922766	Eh

Report data

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