amidosulfuron_CONF148_water

Title:	amidosulfuron_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429009
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_CONF148_water
S	2.198492	0.175843	-1.900238
S	2.306242	-0.414121	0.947225
O	0.907762	-0.454507	-1.708671
O	2.282168	1.411221	-2.653200
O	3.096988	0.044449	2.060529
O	2.293965	-1.813240	0.590662
O	1.048453	2.202062	1.476509
O	-5.393151	0.800388	-0.137670
O	-2.457252	-2.791018	0.025992
N	2.794669	0.517135	-0.355604
N	0.720009	-0.028994	1.167682
N	-1.048884	1.470041	1.079612
N	-3.218556	1.142565	0.479731
N	-1.737006	-0.690643	0.571523
C	3.967198	1.389690	-0.204317
C	3.348800	-0.984108	-2.567263
C	0.296855	1.276922	1.256573
C	-2.040018	0.589470	0.691796
C	-4.185877	0.318057	0.100624
C	-2.713904	-1.503864	0.180427
C	-3.995426	-1.047902	-0.072071
C	-5.621965	2.201148	0.002152
C	-1.124521	-3.257453	0.230028
H	3.795511	2.112166	0.587207
H	4.103349	1.947313	-1.125823
H	4.872305	0.820761	-0.006896
H	3.340096	-1.891194	-1.968669
H	3.038641	-1.207737	-3.587153
H	4.343718	-0.543949	-2.576449
H	-1.342902	2.434096	1.167699
H	-4.790671	-1.707054	-0.387470
H	-4.992117	2.781290	-0.671215
H	-6.664153	2.354274	-0.263399
H	-5.460482	2.535577	1.026285
H	-0.793333	-3.095390	1.255736
H	-1.153578	-4.325393	0.034190
H	-0.427540	-2.790604	-0.466281
H	0.009791	-0.722104	0.875271

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	1.764544
S1	N10	1.690503
S1	O4	1.449176
S1	O3	1.449146
S2	N10	1.674265
S2	N11	1.647137
S2	O6	1.443891
S2	O5	1.440490
O7	C17	1.212087
O8	C22	1.426196
O8	C19	1.321718
O9	C23	1.426662
O9	C20	1.321547
N10	C15	1.469375
N11	C17	1.375637
N11	H38	1.034560
N12	C18	1.381359
N12	C17	1.370994
N12	H30	1.011735
N13	C19	1.326366
N13	C18	1.319029
N14	C20	1.329893
N14	C18	1.320974
C15	H26	1.087140
C15	H25	1.085658
C15	H24	1.085338
C16	H28	1.089213
C16	H29	1.087973
C16	H27	1.086828
C19	C21	1.389942
C20	C21	1.383458
C21	H31	1.079987
C22	H34	1.089389
C22	H32	1.089356
C22	H33	1.086334
C23	H37	1.090219
C23	H35	1.089966
C23	H36	1.086137

Solvation input


CPCM Dielectric	-0.04748376Eh
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	-1948.89475258	Eh
Nuclear Repulsion	2614.53495619	Eh
Electronic Energy	-4563.42970877	Eh
One Electron Energy	-7877.96607089	Eh
Two Electron Energy	3314.53636213	Eh
Potential Energy	-3891.36684758	Eh
Kinetic Energy	1942.47209500	Eh
Virial Ratio	2.00330643
Dispersion correction	-0.022045533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.75995	1.15007	-0.60989
y	-1.32029	0.53448	-0.78581
z	-5.47590	4.19905	-1.27685
μ [Debye]			4.11411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.89475258	Eh
Final Single Point Energy	-1948.91679811
CPCM Dielectric	-0.04748376	Eh
Nuclear Repulsion	2614.53495619	Eh
Dispersion correction	-0.022045533	Eh

Report data

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