amidosulfuron_CONF155_water

Title:	amidosulfuron_CONF155_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429006
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_CONF155_water
S	2.221945	0.779144	1.760881
S	2.307278	-0.666033	-0.762656
O	2.320763	2.184590	2.099256
O	0.925758	0.131243	1.782239
O	2.303130	-1.883904	0.013345
O	3.085954	-0.577680	-1.971252
O	1.043480	1.635635	-2.101134
O	-5.415522	0.791285	-0.197019
O	-2.457857	-2.612699	0.902761
N	2.802473	0.626299	0.179973
N	0.718376	-0.371269	-1.078347
N	-1.055709	1.060515	-1.504934
N	-3.232841	0.928402	-0.862088
N	-1.739086	-0.811087	-0.307607
C	3.976076	1.403430	-0.241846
C	3.372251	-0.131699	2.743612
C	0.292511	0.829754	-1.595309
C	-2.047351	0.350384	-0.856892
C	-4.201683	0.269949	-0.240274
C	-2.718259	-1.455390	0.320443
C	-4.006202	-0.954518	0.387433
C	-5.650091	2.056917	-0.811272
C	-1.121897	-3.112937	0.878836
H	3.808818	1.825290	-1.227560
H	4.883066	0.804076	-0.235923
H	4.104508	2.233294	0.446019
H	3.060540	-0.042322	3.783436
H	3.361621	-1.175228	2.440922
H	4.366799	0.292050	2.621685
H	-1.353505	1.938909	-1.908850
H	-4.802083	-1.476331	0.897677
H	-5.039297	2.840994	-0.365472
H	-5.468798	2.023427	-1.884814
H	-6.698717	2.277177	-0.633125
H	-0.432834	-2.437423	1.386047
H	-1.151312	-4.055038	1.418516
H	-0.779714	-3.300925	-0.138831
H	0.010867	-0.932334	-0.574074

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	1.765956
S1	N10	1.691048
S1	O4	1.449252
S1	O3	1.448979
S2	N10	1.674482
S2	N11	1.646559
S2	O5	1.444093
S2	O6	1.440433
O7	C17	1.212129
O8	C22	1.426238
O8	C19	1.321767
O9	C23	1.426744
O9	C20	1.321464
N10	C15	1.469424
N11	C17	1.375161
N11	H38	1.034241
N12	C18	1.381158
N12	C17	1.370808
N12	H30	1.011636
N13	C19	1.326223
N13	C18	1.318908
N14	C20	1.329794
N14	C18	1.321271
C15	H25	1.087148
C15	H26	1.085508
C15	H24	1.085160
C16	H27	1.089213
C16	H29	1.087913
C16	H28	1.086594
C19	C21	1.389802
C20	C21	1.383531
C21	H31	1.079845
C22	H32	1.089304
C22	H33	1.089257
C22	H34	1.086217
C23	H35	1.090133
C23	H37	1.089988
C23	H36	1.086128

Solvation input


CPCM Dielectric	-0.04749219Eh
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	-1948.89502199	Eh
Nuclear Repulsion	2612.15009945	Eh
Electronic Energy	-4561.04512145	Eh
One Electron Energy	-7873.17904867	Eh
Two Electron Energy	3312.13392723	Eh
Potential Energy	-3891.36924291	Eh
Kinetic Energy	1942.47422091	Eh
Virial Ratio	2.00330548
Dispersion correction	-0.021986791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78905	1.17324	-0.61581
y	0.37133	-0.73563	-0.36430
z	5.47818	-4.04799	1.43019
μ [Debye]			4.06480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1948.89502199	Eh
Final Single Point Energy	-1948.91700879
CPCM Dielectric	-0.04749219	Eh
Nuclear Repulsion	2612.15009945	Eh
Dispersion correction	-0.021986791	Eh

Report data

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