amidosulfuron_CONF157_water

Title:	amidosulfuron_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429004
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_CONF157_water
S	2.355162	0.756291	1.818149
S	2.280684	-0.654822	-0.722963
O	2.471102	2.158671	2.164157
O	1.066402	0.101819	1.913180
O	2.281284	-1.874743	0.048796
O	3.010311	-0.577871	-1.962563
O	1.018343	1.669376	-2.018633
O	-5.489984	0.751938	-0.311709
O	-2.516447	-2.593732	0.921704
N	2.839893	0.621578	0.203299
N	0.687700	-0.324757	-0.974917
N	-1.086452	1.094485	-1.443146
N	-3.285723	0.925183	-0.889957
N	-1.782860	-0.780981	-0.261659
C	3.981808	1.407346	-0.283105
C	3.567993	-0.159471	2.716974
C	0.264127	0.866520	-1.512656
C	-2.090864	0.369577	-0.833925
C	-4.266153	0.252922	-0.302159
C	-2.775264	-1.442435	0.326449
C	-4.074200	-0.966237	0.337576
C	-5.722077	2.008264	-0.946439
C	-1.175399	-3.080717	0.929489
H	3.751118	1.839943	-1.251354
H	4.888829	0.810751	-0.342160
H	4.150487	2.230235	0.404391
H	4.550281	0.278291	2.551786
H	3.312799	-0.095769	3.774241
H	3.553828	-1.196789	2.393577
H	-1.379953	1.967456	-1.861562
H	-4.881334	-1.502375	0.814424
H	-6.781321	2.209634	-0.814782
H	-5.145250	2.806887	-0.481555
H	-5.494001	1.970114	-2.010912
H	-0.807050	-3.261816	-0.080428
H	-0.504550	-2.401347	1.456278
H	-1.209284	-4.025487	1.464443
H	-0.018892	-0.889167	-0.475064

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	1.765635
S1	N10	1.691405
S1	O3	1.449080
S1	O4	1.448540
S2	N10	1.673282
S2	N11	1.646214
S2	O5	1.443544
S2	O6	1.440446
O7	C17	1.212201
O8	C22	1.426571
O8	C19	1.321692
O9	C23	1.426753
O9	C20	1.321665
N10	C15	1.469010
N11	C17	1.373943
N11	H38	1.033288
N12	C18	1.380393
N12	C17	1.371446
N12	H30	1.011580
N13	C19	1.326154
N13	C18	1.318911
N14	C20	1.329759
N14	C18	1.321415
C15	H25	1.087244
C15	H26	1.085472
C15	H24	1.085295
C16	H28	1.089493
C16	H27	1.088031
C16	H29	1.086653
C19	C21	1.390128
C20	C21	1.383518
C21	H31	1.079951
C22	H33	1.089332
C22	H34	1.089301
C22	H32	1.086223
C23	H36	1.090453
C23	H35	1.090142
C23	H37	1.086239

Solvation input


CPCM Dielectric	-0.04662706Eh
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	-1948.89480522	Eh
Nuclear Repulsion	2601.27049255	Eh
Electronic Energy	-4550.16529777	Eh
One Electron Energy	-7851.41415965	Eh
Two Electron Energy	3301.24886188	Eh
Potential Energy	-3891.36935635	Eh
Kinetic Energy	1942.47455112	Eh
Virial Ratio	2.00330519
Dispersion correction	-0.021665248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.69070	1.10827	-0.58243
y	0.28374	-0.65376	-0.37002
z	4.74552	-3.50600	1.23953
μ [Debye]			3.60592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.89480522	Eh
Final Single Point Energy	-1948.91647047
CPCM Dielectric	-0.04662706	Eh
Nuclear Repulsion	2601.27049255	Eh
Dispersion correction	-0.021665248	Eh

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