imazosulfuron_CONF193_octanol

Title:	imazosulfuron_CONF193_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427214
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_CONF193_octanol
Cl	1.050231	1.454422	-2.496606
S	1.461905	1.467107	0.921665
O	2.121403	1.367715	2.204605
O	1.080878	2.758459	0.394119
O	0.950782	-1.369046	1.491557
O	-3.731604	2.276364	-0.509288
O	-5.624439	-1.944532	-0.119715
N	3.467096	-0.234088	-0.023940
N	3.112269	-0.174229	-2.236487
N	0.027160	0.629421	0.951379
N	-1.257901	-1.299659	1.012075
N	-2.487569	0.523302	0.258885
N	-3.440101	-1.623483	0.456849
C	2.416897	0.635616	-0.254660
C	3.858864	-0.693236	-1.262914
C	2.246345	0.615270	-1.626937
C	4.075580	-0.647157	1.122880
C	4.923793	-1.599583	-1.358179
C	5.106243	-1.527644	1.037994
C	5.541254	-2.012070	-0.213001
C	-0.023556	-0.718601	1.178611
C	-2.444285	-0.764213	0.556607
C	-3.644198	0.998532	-0.192401
C	-4.588908	-1.136821	0.008603
C	-4.762765	0.197301	-0.343467
C	-2.576470	3.101046	-0.380343
C	-5.475536	-3.317660	0.230685
H	3.713405	-0.252146	2.055595
H	5.221159	-1.947808	-2.336888
H	-0.831446	1.090509	0.614428
H	5.585078	-1.849224	1.950971
H	6.363955	-2.711708	-0.260094
H	-1.282052	-2.293151	1.201741
H	-5.703296	0.581304	-0.710634
H	-1.761848	2.757916	-1.019684
H	-2.237088	3.163506	0.654316
H	-2.882983	4.090410	-0.709063
H	-5.227251	-3.440349	1.285074
H	-4.716164	-3.810102	-0.376941
H	-6.441563	-3.775865	0.035223

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	1.700350
S2	C14	1.728331
S2	N10	1.661654
S2	O4	1.446055
S2	O3	1.445943
O5	C21	1.212579
O6	C26	1.425153
O6	C23	1.319436
O7	C27	1.424933
O7	C24	1.319540
N8	C14	1.382944
N8	C15	1.378171
N8	C17	1.362378
N9	C15	1.332147
N9	C16	1.320865
N10	C21	1.367980
N10	H30	1.031185
N11	C22	1.379007
N11	C21	1.374398
N11	H33	1.011723
N12	C23	1.329396
N12	C22	1.322198
N13	C24	1.325716
N13	C22	1.319070
C14	C16	1.382984
C15	C18	1.401647
C17	C19	1.358208
C17	H28	1.075715
C18	C20	1.364858
C18	H29	1.080536
C19	C20	1.410281
C19	H31	1.079918
C20	H32	1.080994
C23	C25	1.384191
C24	C25	1.390705
C25	H34	1.080217
C26	H35	1.090919
C26	H36	1.090688
C26	H37	1.086668
C27	H38	1.090153
C27	H39	1.090117
C27	H40	1.086906

Solvation input


CPCM Dielectric	-0.03386332Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2104.52836201	Eh
Nuclear Repulsion	2958.72839913	Eh
Electronic Energy	-5063.25676114	Eh
One Electron Energy	-8771.75012755	Eh
Two Electron Energy	3708.49336642	Eh
Potential Energy	-4202.60190200	Eh
Kinetic Energy	2098.07353998	Eh
Virial Ratio	2.00307655
Dispersion correction	-0.022184510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.11738	11.23331	-0.88407
y	-10.54114	8.44087	-2.10026
z	5.96645	-5.78118	0.18528
μ [Debye]			5.81123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52836201	Eh
Final Single Point Energy	-2104.55054652
CPCM Dielectric	-0.03386332	Eh
Nuclear Repulsion	2958.72839913	Eh
Dispersion correction	-0.022184510	Eh

Report data

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