amidosulfuron_CONF156_water

Title:	amidosulfuron_CONF156_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429005
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_CONF156_water
S	2.143491	0.781132	1.735754
S	2.322361	-0.674142	-0.773285
O	2.255159	2.181727	2.091705
O	0.836723	0.154731	1.715029
O	2.318842	-1.879014	0.023001
O	3.136662	-0.590035	-1.958685
O	1.059544	1.589968	-2.178901
O	-5.363839	0.816648	-0.142484
O	-2.408305	-2.597269	0.936754
N	2.764046	0.638533	0.168555
N	0.738268	-0.412667	-1.142665
N	-1.038461	1.015404	-1.577197
N	-3.199512	0.918814	-0.872183
N	-1.710668	-0.829650	-0.334171
C	3.926915	1.439903	-0.237736
C	3.251799	-0.156577	2.741594
C	0.310406	0.786158	-1.666874
C	-2.020957	0.326871	-0.892306
C	-4.156769	0.282080	-0.210566
C	-2.675743	-1.449271	0.339111
C	-3.955651	-0.932438	0.434989
C	-5.602354	2.076307	-0.767678
C	-1.073407	-3.100575	0.897118
H	4.844817	0.857492	-0.223487
H	4.032750	2.269276	0.454206
H	3.761995	1.861056	-1.224237
H	2.924406	-0.053677	3.775225
H	3.220881	-1.201617	2.445198
H	4.259777	0.240056	2.635162
H	-1.336925	1.890689	-1.988047
H	-4.741262	-1.434101	0.980476
H	-4.966911	2.858673	-0.353897
H	-5.456788	2.024622	-1.846219
H	-6.641959	2.312804	-0.558162
H	-0.374227	-2.414765	1.376078
H	-1.093487	-4.030419	1.458344
H	-0.751301	-3.311598	-0.122691
H	0.026950	-0.965676	-0.633078

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	1.766171
S1	N10	1.691607
S1	O3	1.449427
S1	O4	1.449293
S2	N10	1.674892
S2	N11	1.647471
S2	O5	1.444230
S2	O6	1.440602
O7	C17	1.212225
O8	C22	1.426358
O8	C19	1.321899
O9	C23	1.427179
O9	C20	1.321590
N10	C15	1.469534
N11	C17	1.376605
N11	H38	1.035119
N12	C18	1.381467
N12	C17	1.371145
N12	H30	1.011930
N13	C19	1.326465
N13	C18	1.319012
N14	C20	1.329890
N14	C18	1.321111
C15	H24	1.087175
C15	H25	1.085285
C15	H26	1.085243
C16	H27	1.089113
C16	H29	1.088423
C16	H28	1.086699
C19	C21	1.390052
C20	C21	1.383645
C21	H31	1.080003
C22	H33	1.089546
C22	H32	1.089541
C22	H34	1.086557
C23	H35	1.090225
C23	H37	1.090089
C23	H36	1.086272

Solvation input


CPCM Dielectric	-0.04674392Eh
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	-1948.89453729	Eh
Nuclear Repulsion	2619.72198452	Eh
Electronic Energy	-4568.61652181	Eh
One Electron Energy	-7888.27170422	Eh
Two Electron Energy	3319.65518240	Eh
Potential Energy	-3891.35689353	Eh
Kinetic Energy	1942.46235624	Eh
Virial Ratio	2.00331135
Dispersion correction	-0.022240673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.95402	1.28099	-0.67303
y	0.49926	-0.85817	-0.35890
z	5.75603	-4.28428	1.47174
μ [Debye]			4.21341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.89453729	Eh
Final Single Point Energy	-1948.91677796
CPCM Dielectric	-0.04674392	Eh
Nuclear Repulsion	2619.72198452	Eh
Dispersion correction	-0.022240673	Eh

Report data

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