nicosulfuron_CONF129_water

Title:	nicosulfuron_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428714
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
nicosulfuron_CONF129_water
S	0.103691	-2.820696	-0.035744
O	-0.495133	-3.364837	-1.254055
O	-1.202178	-1.920650	0.550609
O	-2.897237	1.284012	0.594372
O	2.843772	-2.087465	0.720738
O	-0.473917	1.881651	-2.839072
O	3.465960	4.148165	-1.914308
N	-4.051958	-0.656049	0.787077
N	1.019568	-1.495227	-0.499667
N	-0.057435	-1.624487	2.513597
N	2.841520	-0.074515	-0.300414
N	1.156254	0.885725	-1.582236
N	3.162326	2.031129	-1.101885
C	-1.062391	-1.286596	1.742284
C	-2.005592	-0.310757	2.055868
C	-3.033075	0.161124	1.074359
C	-1.853821	0.330131	3.274091
C	-0.813538	-0.033909	4.117996
C	0.063588	-1.009725	3.688366
C	-4.265147	-1.949565	1.400617
C	-5.032182	-0.290322	-0.215123
C	2.262255	-1.279328	0.024437
C	2.353354	0.989947	-1.030045
C	0.720832	1.933507	-2.274731
C	2.714878	3.066449	-1.798923
C	1.474737	3.082679	-2.426598
C	-1.269759	0.711152	-2.670399
C	4.737276	4.188662	-1.270941
H	-2.549857	1.105456	3.566525
H	0.625958	-0.755535	-1.103182
H	0.900721	-1.313120	4.303662
H	-5.303222	-2.025773	1.724710
H	-4.069731	-2.759755	0.697360
H	-3.641447	-2.088209	2.278434
H	-4.750380	0.629315	-0.716232
H	-6.013821	-0.153168	0.240469
H	-5.111159	-1.081442	-0.961805
H	3.768674	0.057896	0.081889
H	1.122531	3.934660	-2.988906
H	-0.785988	-0.172309	-3.087525
H	-2.188524	0.898198	-3.218826
H	-1.516991	0.542491	-1.621791
H	4.646427	4.080408	-0.190691
H	5.146485	5.169206	-1.497478
H	5.409583	3.422946	-1.656274
H	-0.680508	0.439921	5.079302

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	O3	1.690913
S1	N9	1.676581
S1	O2	1.462519
O3	C14	1.357076
O4	C16	1.228705
O5	C22	1.214941
O6	C27	1.425441
O6	C24	1.322345
O7	C28	1.425414
O7	C25	1.321948
N8	C21	1.448793
N8	C20	1.447434
N8	C16	1.337320
N9	C22	1.365858
N9	H30	1.032620
N10	C19	1.331413
N10	C14	1.311118
N11	C23	1.379763
N11	C22	1.375736
N11	H38	1.011584
N12	C24	1.329281
N12	C23	1.322432
N13	C25	1.325881
N13	C23	1.320476
C14	C15	1.392920
C15	C16	1.497248
C15	C17	1.384861
C17	C18	1.388124
C17	H29	1.082180
C18	C19	1.380633
C18	H46	1.079963
C19	H31	1.082326
C20	H33	1.090489
C20	H32	1.090158
C20	H34	1.085719
C21	H36	1.090867
C21	H37	1.090707
C21	H35	1.084553
C24	C26	1.382763
C25	C26	1.390032
C26	H39	1.079866
C27	H42	1.090481
C27	H40	1.090198
C27	H41	1.086226
C28	H43	1.089455
C28	H45	1.089403
C28	H44	1.086387

Solvation input


CPCM Dielectric	-0.05312600Eh
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	-1760.68144505	Eh
Nuclear Repulsion	2998.05440550	Eh
Electronic Energy	-4758.73585055	Eh
One Electron Energy	-8374.33902495	Eh
Two Electron Energy	3615.60317440	Eh
Potential Energy	-3515.11312586	Eh
Kinetic Energy	1754.43168081	Eh
Virial Ratio	2.00356227
Dispersion correction	-0.025316774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.23049	13.20553	-1.02496
y	9.17392	-7.58146	1.59246
z	0.83929	0.34538	1.18467
μ [Debye]			5.67790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68144505	Eh
Final Single Point Energy	-1760.70676182
CPCM Dielectric	-0.053126	Eh
Nuclear Repulsion	2998.0544055	Eh
Dispersion correction	-0.025316774	Eh

Report data

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