sulfometuron_CONF183_octanol

Title:	sulfometuron_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426295
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
sulfometuron_CONF183_octanol
S	-1.581511	0.295339	1.539490
O	-2.177649	1.248094	2.448712
O	-1.431212	-1.090939	1.942267
O	-1.918445	-2.979047	-0.606256
O	-0.588984	2.894213	0.523361
O	-0.144166	-1.629536	-0.796851
N	-0.042532	0.776315	1.152500
N	1.521308	2.174581	0.168898
N	3.626378	1.725818	-0.580400
N	2.390991	0.047747	0.528623
C	-2.475888	0.333113	0.009674
C	-2.335340	-0.709805	-0.905925
C	-3.364880	1.371909	-0.214643
C	-3.107062	-0.691821	-2.058689
C	-4.115085	1.384171	-1.380938
C	-3.985355	0.355780	-2.299063
C	0.232157	2.006714	0.614512
C	-1.332471	-1.808367	-0.742430
C	2.551746	1.263404	0.043685
C	4.630298	0.875066	-0.746751
C	3.387261	-0.824648	0.357098
C	4.545585	-0.439363	-0.289157
C	5.853440	1.365900	-1.444202
C	3.174800	-2.196272	0.895946
C	-1.069048	-4.122048	-0.471825
H	-3.484256	2.163285	0.510796
H	-3.016445	-1.491455	-2.781993
H	-4.805116	2.196302	-1.563353
H	-4.573245	0.360515	-3.206861
H	1.711954	3.088324	-0.221107
H	5.361309	-1.133009	-0.437183
H	5.731386	2.394004	-1.777293
H	6.718729	1.315368	-0.781155
H	6.079636	0.741726	-2.309825
H	3.100719	-2.167504	1.984456
H	2.236623	-2.606587	0.520707
H	3.986060	-2.868589	0.625670
H	-0.445311	-4.044466	0.418950
H	-0.437231	-4.255781	-1.349899
H	-1.733336	-4.975364	-0.371632
H	0.704182	0.060033	1.093873

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	C11	1.772477
S1	N7	1.658178
S1	O3	1.451408
S1	O2	1.445617
O4	C25	1.430384
O4	C18	1.316207
O5	C17	1.212533
O6	C18	1.202918
N7	C17	1.370681
N7	H41	1.036378
N8	C19	1.381204
N8	C17	1.374286
N8	H30	1.011621
N9	C20	1.326389
N9	C19	1.325950
N10	C21	1.335308
N10	C19	1.318647
C11	C12	1.394903
C11	C13	1.385540
C12	C18	1.496434
C12	C14	1.387351
C13	C15	1.386796
C13	H26	1.080180
C14	C16	1.388037
C14	H27	1.082033
C15	C16	1.384692
C15	H28	1.081191
C16	H29	1.081543
C20	C23	1.491118
C20	C22	1.394379
C21	C24	1.488909
C21	C22	1.381233
C22	H31	1.080954
C23	H33	1.091288
C23	H34	1.090899
C23	H32	1.087587
C24	H35	1.091407
C24	H36	1.090568
C24	H37	1.087751
C25	H38	1.090205
C25	H39	1.089996
C25	H40	1.086032

Solvation input


CPCM Dielectric	-0.04001591Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1574.75130336	Eh
Nuclear Repulsion	2507.08753704	Eh
Electronic Energy	-4081.83884040	Eh
One Electron Energy	-7141.42448460	Eh
Two Electron Energy	3059.58564420	Eh
Potential Energy	-3143.84396875	Eh
Kinetic Energy	1569.09266539	Eh
Virial Ratio	2.00360631
Dispersion correction	-0.022053946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.96658	-13.82771	2.13886
y	-11.25333	9.20374	-2.04959
z	-9.44504	6.64784	-2.79720
μ [Debye]			10.35603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.75130336	Eh
Final Single Point Energy	-1574.7733573
CPCM Dielectric	-0.04001591	Eh
Nuclear Repulsion	2507.08753704	Eh
Dispersion correction	-0.022053946	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License