imazosulfuron_CONF192_water

Title:	imazosulfuron_CONF192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427195
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_CONF192_water
Cl	0.333567	0.703604	-2.163757
S	1.494489	1.541112	0.924699
O	2.283937	1.560667	2.135560
O	1.136440	2.784016	0.276125
O	0.918603	-1.157140	1.890366
O	-3.696598	2.353847	-0.500063
O	-5.405183	-1.959949	-0.426230
N	3.377034	-0.297865	-0.043852
N	2.506293	-0.803632	-2.049817
N	0.023916	0.810018	1.202765
N	-1.252462	-1.132782	1.267965
N	-2.464099	0.645073	0.387962
N	-3.325705	-1.551032	0.432071
C	2.248375	0.480394	-0.217407
C	3.493237	-1.057347	-1.189007
C	1.762756	0.113106	-1.457136
C	4.267670	-0.400595	0.982710
C	4.558923	-1.957170	-1.313421
C	5.302145	-1.272830	0.868720
C	5.454689	-2.063529	-0.288825
C	-0.040189	-0.531025	1.487353
C	-2.395806	-0.645088	0.666425
C	-3.581176	1.073355	-0.193158
C	-4.433843	-1.108680	-0.146842
C	-4.631592	0.223804	-0.489628
C	-2.604475	3.230798	-0.233647
C	-5.228141	-3.341848	-0.122860
H	4.117857	0.226148	1.843913
H	4.638747	-2.546449	-2.215191
H	-0.821083	1.243500	0.800438
H	6.006100	-1.346794	1.683765
H	6.283425	-2.753216	-0.360697
H	-1.271135	-2.120516	1.486003
H	-5.538759	0.569958	-0.962368
H	-2.933107	4.215201	-0.553852
H	-1.718565	2.954950	-0.807014
H	-2.363408	3.267362	0.828668
H	-4.380913	-3.766768	-0.660181
H	-6.140268	-3.831881	-0.451525
H	-5.098341	-3.506978	0.945949

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	1.700171
S2	C14	1.731437
S2	N10	1.665654
S2	O4	1.446948
S2	O3	1.445612
O5	C21	1.213969
O6	C26	1.425747
O6	C23	1.321807
O7	C27	1.425841
O7	C24	1.321445
N8	C14	1.381912
N8	C15	1.379020
N8	C17	1.362944
N9	C15	1.333950
N9	C16	1.320805
N10	C21	1.372405
N10	H30	1.031405
N11	C22	1.380917
N11	C21	1.371076
N11	H33	1.011686
N12	C23	1.330033
N12	C22	1.321636
N13	C24	1.326192
N13	C22	1.319230
C14	C16	1.381179
C15	C18	1.400302
C17	C19	1.357912
C17	H28	1.075603
C18	C20	1.365103
C18	H29	1.080190
C19	C20	1.410101
C19	H31	1.079501
C20	H32	1.080573
C23	C25	1.383114
C24	C25	1.390007
C25	H34	1.079934
C26	H36	1.090724
C26	H37	1.089937
C26	H35	1.086084
C27	H38	1.089526
C27	H40	1.089251
C27	H39	1.086337

Solvation input


CPCM Dielectric	-0.04133238Eh
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	-2104.52318682	Eh
Nuclear Repulsion	2996.80414024	Eh
Electronic Energy	-5101.32732706	Eh
One Electron Energy	-8848.12036119	Eh
Two Electron Energy	3746.79303413	Eh
Potential Energy	-4202.59034095	Eh
Kinetic Energy	2098.06715414	Eh
Virial Ratio	2.00307713
Dispersion correction	-0.023141810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.44130	8.89056	-0.55075
y	-8.00362	6.08428	-1.91934
z	4.26807	-4.33322	-0.06515
μ [Debye]			5.07814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52318682	Eh
Final Single Point Energy	-2104.54632863
CPCM Dielectric	-0.04133238	Eh
Nuclear Repulsion	2996.80414024	Eh
Dispersion correction	-0.023141810	Eh

Report data

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