topramezone_CONF1_octanol

Title:	topramezone_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376023
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_CONF1_octanol
S	3.259213	-1.767005	0.231346
O	4.129442	2.226566	-1.391387
O	4.244096	-0.822560	0.753283
O	3.158665	-3.079653	0.864576
O	-2.464857	1.596386	1.341884
O	-5.206354	1.353169	0.868315
N	3.112748	1.316251	-1.379674
N	-5.468393	-0.429352	-0.584536
N	-4.730564	-1.360707	-1.239911
C	1.453709	0.349894	0.055835
C	1.636033	-1.013621	0.297121
C	0.169331	0.902743	0.129211
C	2.597923	1.242636	-0.224348
C	-0.900933	0.059705	0.460763
C	3.207580	2.173732	0.776740
C	0.572382	-1.839625	0.612978
C	-0.695609	-1.293413	0.694659
C	4.354888	2.730178	-0.056095
C	-0.044109	2.360427	-0.164129
C	-2.280289	0.605582	0.637680
C	-3.378577	-0.044115	-0.012356
C	3.549559	-2.019084	-1.500840
C	-4.705490	0.371561	0.152071
C	-3.489751	-1.134720	-0.909328
C	-6.902618	-0.421892	-0.730187
H	2.488785	2.932993	1.093123
H	3.536853	1.642666	1.668978
H	0.715629	-2.894136	0.801391
H	-1.525320	-1.932717	0.966273
H	4.368333	3.818827	-0.099502
H	5.328165	2.378207	0.290317
H	-0.081386	2.951671	0.751105
H	0.751761	2.764084	-0.786083
H	-0.976673	2.529697	-0.699868
H	3.535135	-1.064815	-2.022531
H	4.530439	-2.485471	-1.602238
H	2.783658	-2.681437	-1.900374
H	-2.698693	-1.743419	-1.320596
H	-7.328077	-1.333802	-0.314850
H	-7.166002	-0.349953	-1.783404
H	-7.322765	0.431612	-0.206180
H	-4.460635	1.813168	1.299459

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	1.460868
S1	O3	1.460955
S1	C11	1.790706
S1	C22	1.774349
O2	C18	1.444803
O2	N7	1.364726
O5	C20	1.229496
O6	H42	0.976515
O6	C23	1.314315
N7	C13	1.266981
N8	N9	1.356956
N8	C25	1.441621
N8	C23	1.328937
N9	C24	1.303830
C10	C13	1.478079
C10	C11	1.396651
C10	C12	1.400233
C11	C16	1.383258
C12	C14	1.402179
C12	C19	1.502148
C13	C15	1.496930
C14	C20	1.493956
C14	C17	1.388450
C15	C18	1.523011
C15	H27	1.089284
C15	H26	1.092356
C16	H28	1.080746
C16	C17	1.383048
C17	H29	1.082083
C18	H31	1.091400
C18	H30	1.089597
C19	H34	1.088735
C19	H32	1.090235
C19	H33	1.087738
C20	C21	1.432093
C21	C24	1.416453
C21	C23	1.400186
C22	H35	1.087658
C22	H36	1.090836
C22	H37	1.088551
C24	H38	1.079550
C25	H40	1.088031
C25	H39	1.088623
C25	H41	1.086083

Solvation input


CPCM Dielectric	-0.04222075Eh
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	-1558.57939282	Eh
Nuclear Repulsion	2406.76116708	Eh
Electronic Energy	-3965.34055990	Eh
One Electron Energy	-6916.23913431	Eh
Two Electron Energy	2950.89857440	Eh
Potential Energy	-3111.50716557	Eh
Kinetic Energy	1552.92777274	Eh
Virial Ratio	2.00363933
Dispersion correction	-0.022898915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.60550	1.21408	-2.39142
y	6.41151	-5.52183	0.88969
z	-3.62601	3.30628	-0.31974
μ [Debye]			6.53626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.57939282	Eh
Final Single Point Energy	-1558.60229174
CPCM Dielectric	-0.04222075	Eh
Nuclear Repulsion	2406.76116708	Eh
Dispersion correction	-0.022898915	Eh

Report data

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