topramezone_CONF5_octanol

Title:	topramezone_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376020
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17N3O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
topramezone_CONF5_octanol
S	3.438647	-1.568947	0.531330
O	3.710440	2.455962	-1.210687
O	3.484841	-2.952946	0.995752
O	3.876992	-1.284588	-0.833000
O	-2.723822	0.368488	2.359884
O	-5.313850	0.766070	1.174100
N	3.030717	1.792930	-0.231391
N	-5.060914	0.228693	-1.059573
N	-4.112440	-0.180899	-1.938991
C	1.302890	0.169527	0.109444
C	1.754885	-0.995492	0.730007
C	-0.034128	0.559755	0.262652
C	2.189264	0.992700	-0.739113
C	-0.881266	-0.251481	1.022892
C	2.147850	1.021931	-2.235368
C	0.911969	-1.777638	1.502776
C	-0.408378	-1.396380	1.648373
C	3.329816	1.942933	-2.506191
C	-0.528135	1.837713	-0.353377
C	-2.322737	0.096607	1.232290
C	-3.204784	0.056894	0.106842
C	4.386532	-0.590440	1.666400
C	-4.564969	0.378525	0.165202
C	-3.008559	-0.283996	-1.252953
C	-6.410643	0.447644	-1.517202
H	2.268895	0.026529	-2.660745
H	1.195559	1.419187	-2.593447
H	1.267032	-2.676906	1.985783
H	-1.075915	-2.006779	2.242842
H	4.180427	1.409660	-2.934418
H	3.082487	2.787573	-3.148362
H	-0.895888	1.682023	-1.368775
H	-1.341411	2.275998	0.222531
H	0.260005	2.587530	-0.401726
H	4.304451	0.463494	1.412210
H	4.027439	-0.766349	2.678746
H	5.424022	-0.916631	1.581809
H	-2.096258	-0.609620	-1.730528
H	-6.802836	-0.463780	-1.964068
H	-6.430719	1.246987	-2.255991
H	-7.044351	0.728322	-0.681165
H	-4.765029	0.783654	1.977737

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	O4	1.460960
S1	O3	1.460573
S1	C11	1.789798
S1	C22	1.773230
O2	N7	1.364058
O2	C18	1.444439
O5	C20	1.227296
O6	C23	1.314872
O6	H42	0.973317
N7	C13	1.267357
N8	N9	1.356740
N8	C23	1.329844
N8	C25	1.441920
N9	C24	1.303775
C10	C13	1.477607
C10	C11	1.395230
C10	C12	1.401202
C11	C16	1.385436
C12	C19	1.502235
C12	C14	1.397752
C13	C15	1.497113
C14	C17	1.387675
C14	C20	1.497615
C15	C18	1.522706
C15	H27	1.092196
C15	H26	1.089230
C16	H28	1.080763
C16	C17	1.381981
C17	H29	1.082398
C18	H30	1.091466
C18	H31	1.089482
C19	H34	1.088911
C19	H32	1.091107
C19	H33	1.088660
C20	C21	1.430460
C21	C24	1.415540
C21	C23	1.398912
C22	H37	1.090844
C22	H36	1.088456
C22	H35	1.087257
C24	H38	1.080001
C25	H40	1.088651
C25	H41	1.085967
C25	H39	1.088209

Solvation input


CPCM Dielectric	-0.04418156Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1558.57808524	Eh
Nuclear Repulsion	2425.65425070	Eh
Electronic Energy	-3984.23233593	Eh
One Electron Energy	-6953.83808290	Eh
Two Electron Energy	2969.60574697	Eh
Potential Energy	-3111.51346724	Eh
Kinetic Energy	1552.93538200	Eh
Virial Ratio	2.00363357
Dispersion correction	-0.023647750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.43803	1.93420	-2.50383
y	7.53750	-6.39818	1.13933
z	-7.24895	6.74824	-0.50071
μ [Debye]			7.10702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.57808524	Eh
Final Single Point Energy	-1558.60173298
CPCM Dielectric	-0.04418156	Eh
Nuclear Repulsion	2425.6542507	Eh
Dispersion correction	-0.023647750	Eh

Report data

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