azimsulfuron_CONF46_water

Title:	azimsulfuron_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427245
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16N10O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
azimsulfuron_CONF46_water
S	-1.984190	0.533315	1.569497
O	-1.833928	-0.772386	2.174700
O	-2.582250	1.607154	2.328380
O	-1.091342	2.763424	-0.107126
O	5.301790	0.895147	-1.445892
O	3.098861	-1.442482	1.904630
N	-3.939452	1.073898	-0.305173
N	-0.454138	0.954285	1.102730
N	-4.446139	0.635674	-1.442790
N	-0.477207	-1.664056	-0.478970
N	-1.824969	-2.701728	-1.873897
N	0.047506	-2.752600	-0.973067
N	1.051351	2.066421	-0.270536
N	-0.730446	-3.382294	-1.802654
N	3.175071	1.494534	-0.857890
N	2.065471	0.301207	0.847812
C	-2.861146	0.345675	0.060603
C	-2.667787	-0.623651	-0.911507
C	-3.699594	-0.381090	-1.824061
C	-1.659982	-1.648252	-1.057381
C	-4.563746	2.215110	0.340168
C	-0.223627	1.982370	0.227413
C	2.141452	1.241243	-0.077547
C	1.378933	-3.211955	-0.649976
C	4.230179	0.707661	-0.696023
C	3.129737	-0.480865	0.997020
C	4.272672	-0.325960	0.233509
C	5.291682	1.929505	-2.427428
C	1.947700	-1.572886	2.736213
H	-3.910401	-0.904863	-2.742098
H	0.312666	0.283336	1.260723
H	-5.036706	1.926478	1.274208
H	-5.323668	2.580930	-0.340857
H	-3.839221	3.002441	0.517706
H	1.546226	-4.150492	-1.166553
H	1.464045	-3.376560	0.419689
H	2.113797	-2.484803	-0.984603
H	5.138248	-0.960510	0.353258
H	6.262918	1.881274	-2.911556
H	5.165005	2.912846	-1.976274
H	4.512529	1.770016	-3.171897
H	2.147918	-2.421118	3.384242
H	1.045070	-1.779715	2.159620
H	1.791769	-0.684389	3.348185
H	1.183118	2.801803	-0.952741

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	C17	1.755284
S1	N8	1.654130
S1	O2	1.446964
S1	O3	1.444545
O4	C22	1.214451
O5	C28	1.425977
O5	C25	1.321289
O6	C29	1.426081
O6	C26	1.322655
N7	C21	1.452093
N7	C17	1.351608
N7	N9	1.320206
N8	C22	1.369771
N8	H31	1.031078
N9	C19	1.317766
N10	C20	1.316725
N10	N12	1.305520
N11	C20	1.343030
N11	N14	1.290824
N12	C24	1.445023
N12	N14	1.299976
N13	C23	1.380755
N13	C22	1.371345
N13	H45	1.011708
N15	C25	1.326131
N15	C23	1.319644
N16	C26	1.329121
N16	C23	1.321261
C17	C18	1.386354
C18	C20	1.444561
C18	C19	1.398648
C19	H30	1.077761
C21	H32	1.086016
C21	H34	1.084595
C21	H33	1.084021
C24	H37	1.086623
C24	H36	1.085598
C24	H35	1.084293
C25	C27	1.390758
C26	C27	1.383201
C27	H38	1.079915
C28	H41	1.089381
C28	H40	1.089287
C28	H39	1.086281
C29	H43	1.090861
C29	H44	1.090069
C29	H42	1.086060

Solvation input


CPCM Dielectric	-0.04772007Eh
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	-1826.99182905	Eh
Nuclear Repulsion	3253.81607765	Eh
Electronic Energy	-5080.80790670	Eh
One Electron Energy	-8971.34554647	Eh
Two Electron Energy	3890.53763977	Eh
Potential Energy	-3647.56540855	Eh
Kinetic Energy	1820.57357950	Eh
Virial Ratio	2.00352540
Dispersion correction	-0.027874627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.72303	-9.79964	3.92339
y	-0.07440	-0.09768	-0.17208
z	-1.62018	1.11130	-0.50888
μ [Debye]			10.06552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99182905	Eh
Final Single Point Energy	-1827.01970368
CPCM Dielectric	-0.04772007	Eh
Nuclear Repulsion	3253.81607765	Eh
Dispersion correction	-0.027874627	Eh

Report data

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