sulfometuron_CONF177_octanol

Title:	sulfometuron_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426297
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_CONF177_octanol
S	-1.561633	0.366591	1.572052
O	-2.139678	1.366795	2.441914
O	-1.419815	-0.999281	2.040257
O	-1.877814	-2.993759	-0.748302
O	-0.577078	2.892743	0.391783
O	-0.156573	-1.572451	-0.645058
N	-0.022949	0.821791	1.151239
N	1.531884	2.156396	0.068520
N	3.638024	1.671197	-0.653425
N	2.426351	0.074113	0.593015
C	-2.486164	0.346393	0.055226
C	-2.373517	-0.722956	-0.836161
C	-3.401360	1.364217	-0.159064
C	-3.204842	-0.749869	-1.947839
C	-4.207048	1.332620	-1.287714
C	-4.109578	0.277193	-2.177694
C	0.246762	2.014295	0.534396
C	-1.337505	-1.792574	-0.708244
C	2.571131	1.248707	0.011354
C	4.652831	0.822929	-0.752059
C	3.435057	-0.794934	0.493408
C	4.588198	-0.448783	-0.183780
C	5.863522	1.267000	-1.501338
C	3.243604	-2.118476	1.148748
C	-0.985292	-4.110608	-0.727740
H	-3.500019	2.175020	0.547820
H	-3.138191	-1.567943	-2.652570
H	-4.916136	2.130508	-1.460099
H	-4.741408	0.244648	-3.054918
H	1.715728	3.040651	-0.386659
H	5.413999	-1.140564	-0.273767
H	6.743732	1.249290	-0.856874
H	6.066463	0.593233	-2.335191
H	5.737782	2.274536	-1.891225
H	4.042861	-2.813409	0.900926
H	3.217597	-2.001258	2.233765
H	2.289803	-2.554420	0.849488
H	-1.613090	-4.993642	-0.800950
H	-0.419076	-4.145894	0.202814
H	-0.296440	-4.085443	-1.571622
H	0.721457	0.103150	1.137864

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	1.776493
S1	N7	1.658867
S1	O3	1.450839
S1	O2	1.446100
O4	C25	1.429815
O4	C18	1.317719
O5	C17	1.212733
O6	C18	1.202933
N7	C17	1.369418
N7	H41	1.034777
N8	C19	1.381015
N8	C17	1.374326
N8	H30	1.011382
N9	C20	1.326318
N9	C19	1.326156
N10	C21	1.335160
N10	C19	1.318697
C11	C12	1.396699
C11	C13	1.385449
C12	C18	1.494579
C12	C14	1.388400
C13	C15	1.387077
C13	H26	1.080194
C14	C16	1.387889
C14	H27	1.081819
C15	C16	1.384013
C15	H28	1.081271
C16	H29	1.081568
C20	C23	1.491439
C20	C22	1.394407
C21	C24	1.489258
C21	C22	1.381354
C22	H31	1.081021
C23	H33	1.091081
C23	H32	1.091062
C23	H34	1.087636
C24	H36	1.091640
C24	H37	1.090569
C24	H35	1.087731
C25	H39	1.089852
C25	H40	1.089627
C25	H38	1.085928

Solvation input


CPCM Dielectric	-0.04030306Eh
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	-1574.75150779	Eh
Nuclear Repulsion	2501.68693930	Eh
Electronic Energy	-4076.43844709	Eh
One Electron Energy	-7130.70837868	Eh
Two Electron Energy	3054.26993159	Eh
Potential Energy	-3143.83956202	Eh
Kinetic Energy	1569.08805423	Eh
Virial Ratio	2.00360939
Dispersion correction	-0.021707648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.05409	-13.95570	2.09839
y	-11.63895	9.45179	-2.18716
z	-9.49102	6.63822	-2.85280
μ [Debye]			10.57992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.75150779	Eh
Final Single Point Energy	-1574.77321544
CPCM Dielectric	-0.04030306	Eh
Nuclear Repulsion	2501.6869393	Eh
Dispersion correction	-0.021707648	Eh

Report data

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