nicosulfuron_CONF118_water

Title:	nicosulfuron_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428719
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_CONF118_water
S	0.047967	-2.845509	-0.102369
O	-0.579992	-3.307673	-1.339564
O	-1.249338	-2.000633	0.574303
O	-2.863835	1.269491	0.587047
O	2.756751	-2.091067	0.743553
O	-0.472728	1.880625	-2.899048
O	3.437434	4.149600	-1.856829
N	-4.019444	-0.665793	0.820590
N	0.953417	-1.496187	-0.506942
N	-0.038424	-1.688039	2.494157
N	2.736497	-0.042250	-0.202201
N	1.098369	0.904242	-1.554591
N	3.090023	2.050340	-1.019044
C	-1.052460	-1.336136	1.740762
C	-1.947150	-0.313180	2.045626
C	-2.992434	0.151332	1.080482
C	-1.722626	0.376131	3.226216
C	-0.666338	0.006475	4.047187
C	0.150446	-1.027821	3.634725
C	-4.222055	-1.956084	1.444685
C	-4.997427	-0.324390	-0.192163
C	2.178220	-1.271853	0.059492
C	2.275761	1.012566	-0.962641
C	0.697023	1.939889	-2.285015
C	2.675407	3.074500	-1.751633
C	1.461788	3.083148	-2.429136
C	-1.283410	0.719870	-2.733763
C	4.688199	4.186483	-1.174217
H	-2.372348	1.195137	3.505778
H	0.562312	-0.748331	-1.101843
H	0.994315	-1.341998	4.235305
H	-3.992600	-2.773392	0.760065
H	-3.622613	-2.069689	2.343131
H	-5.267076	-2.047445	1.740799
H	-5.021204	-1.096376	-0.962881
H	-4.757178	0.623533	-0.660937
H	-5.992331	-0.253257	0.248672
H	3.651409	0.093611	0.207189
H	1.137846	3.924066	-3.024253
H	-0.786737	-0.178530	-3.100992
H	-2.173608	0.894752	-3.331134
H	-1.580475	0.585069	-1.693142
H	4.560245	4.115250	-0.094614
H	5.124991	5.150723	-1.418342
H	5.356593	3.395394	-1.512064
H	-0.474520	0.519367	4.978075

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	1.689586
S1	N9	1.674571
S1	O2	1.462388
O3	C14	1.356814
O4	C16	1.228941
O5	C22	1.213981
O6	C27	1.425439
O6	C24	1.322447
O7	C28	1.425389
O7	C25	1.321965
N8	C21	1.448681
N8	C20	1.447548
N8	C16	1.337904
N9	C22	1.367960
N9	H30	1.032550
N10	C19	1.331336
N10	C14	1.311377
N11	C23	1.379559
N11	C22	1.375529
N11	H38	1.011495
N12	C24	1.329347
N12	C23	1.322267
N13	C25	1.325706
N13	C23	1.320295
C14	C15	1.392785
C15	C16	1.496627
C15	C17	1.385407
C17	C18	1.387942
C17	H29	1.082157
C18	C19	1.380952
C18	H46	1.080002
C19	H31	1.082367
C20	H32	1.090572
C20	H34	1.090000
C20	H33	1.086021
C21	H35	1.091116
C21	H37	1.090518
C21	H36	1.084448
C24	C26	1.382996
C25	C26	1.389948
C26	H39	1.079929
C27	H42	1.090555
C27	H40	1.090259
C27	H41	1.086227
C28	H43	1.089490
C28	H45	1.089364
C28	H44	1.086344

Solvation input


CPCM Dielectric	-0.05233258Eh
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	-1760.68083791	Eh
Nuclear Repulsion	3008.71598927	Eh
Electronic Energy	-4769.39682718	Eh
One Electron Energy	-8395.70891391	Eh
Two Electron Energy	3626.31208672	Eh
Potential Energy	-3515.12021336	Eh
Kinetic Energy	1754.43937545	Eh
Virial Ratio	2.00355753
Dispersion correction	-0.025597718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.69547	12.82699	-0.86848
y	9.27837	-7.65775	1.62062
z	0.97758	0.24418	1.22176
μ [Debye]			5.61120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68083791	Eh
Final Single Point Energy	-1760.70643563
CPCM Dielectric	-0.05233258	Eh
Nuclear Repulsion	3008.71598927	Eh
Dispersion correction	-0.025597718	Eh

Report data

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