imazosulfuron_CONF198_water

Title:	imazosulfuron_CONF198_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427191
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClN6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazosulfuron_CONF198_water
Cl	3.513941	1.831895	-2.527757
S	0.877460	-0.435306	-1.862921
O	0.861231	0.409186	-3.033115
O	0.557344	-1.846881	-1.984759
O	0.641067	2.198435	-0.567645
O	-5.381896	1.663490	2.531434
O	-3.764640	-2.149520	0.435580
N	2.813537	-0.985053	-0.000128
N	4.435701	0.484510	-0.466870
N	-0.212428	0.100631	-0.729581
N	-1.310318	1.751670	0.479934
N	-3.335472	1.711585	1.513816
N	-2.523616	-0.229928	0.446728
C	2.406174	-0.249705	-1.098909
C	4.055906	-0.503140	0.342941
C	3.438683	0.642098	-1.323868
C	2.207474	-1.988917	0.694452
C	4.734041	-1.067464	1.430877
C	2.854073	-2.534810	1.756186
C	4.134118	-2.075107	2.130191
C	-0.234129	1.403376	-0.299006
C	-2.437161	1.034562	0.823815
C	-4.433329	1.047135	1.847419
C	-3.629569	-0.883087	0.790118
C	-4.648680	-0.283600	1.508262
C	-5.201052	3.031727	2.890853
C	-2.718093	-2.775989	-0.302662
H	1.235721	-2.322266	0.370461
H	5.711768	-0.687801	1.688799
H	-1.023094	-0.491205	-0.489578
H	2.370215	-3.329280	2.303684
H	4.638141	-2.523956	2.973998
H	-1.297736	2.711533	0.798820
H	-5.547755	-0.813061	1.786768
H	-5.086917	3.667322	2.013588
H	-4.342523	3.165283	3.547969
H	-6.104844	3.316005	3.422280
H	-2.564308	-2.296538	-1.269627
H	-3.046088	-3.798038	-0.468457
H	-1.783582	-2.793982	0.259022

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.694293
S2	C14	1.719049
S2	N10	1.661187
S2	O4	1.452537
S2	O3	1.443185
O5	C21	1.212540
O6	C26	1.426169
O6	C23	1.321949
O7	C27	1.425737
O7	C24	1.322042
N8	C14	1.383474
N8	C15	1.376015
N8	C17	1.362900
N9	C15	1.332475
N9	C16	1.324132
N10	C21	1.372228
N10	H30	1.032013
N11	C22	1.379229
N11	C21	1.373404
N11	H33	1.011525
N12	C23	1.325924
N12	C22	1.319630
N13	C24	1.329536
N13	C22	1.322348
C14	C16	1.382749
C15	C18	1.400690
C17	C19	1.357707
C17	H28	1.077217
C18	C20	1.365391
C18	H29	1.080101
C19	C20	1.410575
C19	H31	1.079377
C20	H32	1.080516
C23	C25	1.390057
C24	C25	1.383366
C25	H34	1.079921
C26	H36	1.089363
C26	H35	1.089312
C26	H37	1.086310
C27	H40	1.090469
C27	H38	1.090204
C27	H39	1.086118

Solvation input


CPCM Dielectric	-0.04977311Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2104.52461231	Eh
Nuclear Repulsion	2933.39390215	Eh
Electronic Energy	-5037.91851446	Eh
One Electron Energy	-8720.78312712	Eh
Two Electron Energy	3682.86461267	Eh
Potential Energy	-4202.58675933	Eh
Kinetic Energy	2098.06214702	Eh
Virial Ratio	2.00308021
Dispersion correction	-0.021568290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.35806	19.28265	-2.07541
y	-8.93686	6.99476	-1.94210
z	19.89669	-15.75264	4.14405
μ [Debye]			12.77294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52461231	Eh
Final Single Point Energy	-2104.5461806
CPCM Dielectric	-0.04977311	Eh
Nuclear Repulsion	2933.39390215	Eh
Dispersion correction	-0.021568290	Eh

Report data

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