topramezone_CONF2_octanol

Title:	topramezone_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376022
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_CONF2_octanol
S	3.270285	-1.754003	0.008192
O	4.279669	2.491107	-0.121093
O	4.019429	-0.958395	0.976955
O	3.082111	-3.176461	0.283717
O	-2.529159	1.102793	-1.902330
O	-5.273048	1.023450	-1.146264
N	3.363318	1.646691	-0.680089
N	-5.354889	-0.208427	0.808650
N	-4.538884	-0.881475	1.658896
C	1.427629	0.339714	-0.156644
C	1.646125	-1.039008	-0.229219
C	0.142441	0.849153	-0.375004
C	2.525602	1.266252	0.190769
C	-0.896054	-0.054749	-0.634123
C	2.743588	1.860789	1.547945
C	0.613176	-1.921561	-0.489914
C	-0.662660	-1.421001	-0.676636
C	4.075281	2.557953	1.307200
C	-0.129534	2.323351	-0.289594
C	-2.290409	0.411662	-0.915554
C	-3.329265	0.002888	-0.020892
C	4.042870	-1.596440	-1.580295
C	-4.678363	0.329511	-0.201045
C	-3.335065	-0.757317	1.174052
C	-6.775092	-0.175951	1.055508
H	1.932916	2.546347	1.805770
H	2.785529	1.098032	2.324068
H	0.782935	-2.987681	-0.542692
H	-1.477050	-2.106249	-0.874111
H	4.075561	3.606588	1.603035
H	4.903205	2.050461	1.805957
H	-0.684468	2.562233	0.620244
H	0.782728	2.914758	-0.284737
H	-0.722713	2.670685	-1.132273
H	5.041303	-2.029063	-1.500693
H	3.462549	-2.141397	-2.322310
H	4.115054	-0.545096	-1.851458
H	-2.493274	-1.206175	1.680107
H	-6.961484	0.163554	2.072079
H	-7.206042	-1.167023	0.922563
H	-7.255414	0.511683	0.365623
H	-4.592721	1.334447	-1.770175

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	1.790385
S1	O3	1.460380
S1	O4	1.461065
S1	C22	1.773416
O2	C18	1.444390
O2	N7	1.365728
O5	C20	1.228166
O6	H42	0.974078
O6	C23	1.314778
N7	C13	1.266845
N8	C25	1.441863
N8	N9	1.357120
N8	C23	1.329116
N9	C24	1.303714
C10	C11	1.397813
C10	C13	1.478078
C10	C12	1.399613
C11	C16	1.383418
C12	C19	1.501508
C12	C14	1.400947
C13	C15	1.497638
C14	C17	1.386696
C14	C20	1.496986
C15	H27	1.089001
C15	C18	1.522302
C15	H26	1.092544
C16	H28	1.080840
C16	C17	1.383179
C17	H29	1.082494
C18	H30	1.089566
C18	H31	1.091680
C19	H32	1.092164
C19	H34	1.087479
C19	H33	1.087202
C20	C21	1.430643
C21	C24	1.416276
C21	C23	1.399715
C22	H37	1.088147
C22	H35	1.091040
C22	H36	1.088272
C24	H38	1.079897
C25	H39	1.087852
C25	H40	1.088860
C25	H41	1.086044

Solvation input


CPCM Dielectric	-0.04349599Eh
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	-1558.57823262	Eh
Nuclear Repulsion	2409.64969418	Eh
Electronic Energy	-3968.22792680	Eh
One Electron Energy	-6922.04464234	Eh
Two Electron Energy	2953.81671554	Eh
Potential Energy	-3111.50370150	Eh
Kinetic Energy	1552.92546889	Eh
Virial Ratio	2.00364007
Dispersion correction	-0.023048549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.74579	1.19683	-2.54896
y	6.78349	-5.91421	0.86928
z	2.97834	-2.92499	0.05335
μ [Debye]			6.84670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.57823262	Eh
Final Single Point Energy	-1558.60128117
CPCM Dielectric	-0.04349599	Eh
Nuclear Repulsion	2409.64969418	Eh
Dispersion correction	-0.023048549	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License