imazosulfuron_CONF185_octanol

Title:	imazosulfuron_CONF185_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427222
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_CONF185_octanol
Cl	0.684897	0.963789	-2.417546
S	1.453019	1.487613	0.875012
O	2.161720	1.474369	2.135009
O	1.092797	2.744360	0.256714
O	0.891151	-1.274514	1.689152
O	-3.742660	2.308617	-0.538978
O	-5.614810	-1.920263	-0.139496
N	3.415566	-0.296245	-0.021767
N	2.811484	-0.587068	-2.161509
N	-0.002183	0.699663	1.021712
N	-1.308596	-1.211591	1.168512
N	-2.515821	0.583290	0.316048
N	-3.461008	-1.565871	0.525116
C	2.323705	0.516386	-0.260939
C	3.677577	-0.939950	-1.212548
C	2.001274	0.281280	-1.584042
C	4.164937	-0.514149	1.094939
C	4.751670	-1.837045	-1.289903
C	5.207090	-1.382424	1.026517
C	5.509859	-2.054113	-0.176036
C	-0.071589	-0.634132	1.325094
C	-2.476638	-0.696423	0.646054
C	-3.657252	1.038767	-0.191202
C	-4.593571	-1.099575	0.017871
C	-4.763294	0.225474	-0.368279
C	-2.604499	3.150033	-0.371838
C	-5.458171	-3.291211	0.216440
H	3.900028	0.020290	1.990402
H	4.945959	-2.331619	-2.230745
H	-0.855692	1.152041	0.661055
H	5.798270	-1.548499	1.914785
H	6.343834	-2.740973	-0.210960
H	-1.342851	-2.195895	1.400283
H	-5.690810	0.593742	-0.781766
H	-2.913601	4.134164	-0.713612
H	-1.763222	2.817513	-0.981468
H	-2.301660	3.219325	0.673500
H	-6.409582	-3.763806	-0.013369
H	-5.245328	-3.411374	1.278712
H	-4.670527	-3.771324	-0.364533

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	1.700998
S2	C14	1.729671
S2	N10	1.661324
S2	O4	1.446190
S2	O3	1.445692
O5	C21	1.212228
O6	C26	1.425246
O6	C23	1.319379
O7	C27	1.425035
O7	C24	1.319554
N8	C14	1.381931
N8	C15	1.378755
N8	C17	1.362377
N9	C15	1.332355
N9	C16	1.320582
N10	C21	1.369623
N10	H30	1.031114
N11	C22	1.379378
N11	C21	1.374104
N11	H33	1.011803
N12	C23	1.329521
N12	C22	1.322159
N13	C24	1.325680
N13	C22	1.318920
C14	C16	1.381969
C15	C18	1.401584
C17	C19	1.358185
C17	H28	1.075944
C18	C20	1.364796
C18	H29	1.080525
C19	C20	1.410308
C19	H31	1.079859
C20	H32	1.080977
C23	C25	1.384244
C24	C25	1.390566
C25	H34	1.080222
C26	H36	1.090855
C26	H37	1.090525
C26	H35	1.086677
C27	H40	1.090147
C27	H39	1.090029
C27	H38	1.086895

Solvation input


CPCM Dielectric	-0.03429277Eh
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	-2104.52771286	Eh
Nuclear Repulsion	2972.38330650	Eh
Electronic Energy	-5076.91101936	Eh
One Electron Energy	-8799.09908915	Eh
Two Electron Energy	3722.18806979	Eh
Potential Energy	-4202.60297496	Eh
Kinetic Energy	2098.07526210	Eh
Virial Ratio	2.00307541
Dispersion correction	-0.022515458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.89703	10.17953	-0.71750
y	-8.83000	6.93054	-1.89946
z	5.79414	-5.60122	0.19292
μ [Debye]			5.18427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2104.52771286	Eh
Final Single Point Energy	-2104.55022832
CPCM Dielectric	-0.03429277	Eh
Nuclear Repulsion	2972.3833065	Eh
Dispersion correction	-0.022515458	Eh

Report data

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