Imicyafos_CONF460_octanol

Title:	Imicyafos_CONF460_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383050
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21N4O2PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Imicyafos_CONF460_octanol
S	1.444713	0.546306	1.466648
P	1.002532	-0.412746	-0.317716
O	1.157471	0.770070	-1.372351
O	1.758004	-1.658067	-0.604999
N	-0.649138	-0.801340	-0.265844
N	-2.811758	-0.592466	0.114554
N	-1.348382	1.316504	0.249943
N	-2.790750	3.179594	0.958315
C	-1.176177	-2.144055	-0.513885
C	-2.601745	-2.030470	0.023054
C	-1.652676	0.064938	0.057911
C	-4.086710	-0.069579	0.571397
C	-4.235887	-0.054668	2.082662
C	2.914056	-0.404443	2.027566
C	0.970565	0.520469	-2.784226
C	4.241106	0.238607	1.667533
C	2.280280	0.199407	-3.459952
C	4.539522	0.305982	0.180398
C	-2.164848	2.258425	0.626175
H	-1.158176	-2.368100	-1.580294
H	-0.602154	-2.902440	0.011842
H	-2.706435	-2.494117	1.006911
H	-3.331529	-2.481731	-0.647532
H	-4.240045	0.924938	0.156523
H	-4.855476	-0.701215	0.125513
H	-5.226192	0.317660	2.345656
H	-4.134469	-1.053576	2.508159
H	-3.501890	0.594986	2.558956
H	2.842394	-1.427156	1.660266
H	2.796315	-0.447134	3.110846
H	0.539165	1.437524	-3.183026
H	0.240092	-0.277355	-2.942639
H	5.016708	-0.348951	2.168281
H	4.289338	1.239125	2.103349
H	5.536716	0.713467	0.010257
H	4.503924	-0.680286	-0.284105
H	3.836354	0.952969	-0.345664
H	2.115218	0.112493	-4.534739
H	3.014617	0.989424	-3.300446
H	2.699848	-0.743293	-3.110165

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	C14	1.837803
S1	P2	2.073466
P2	O4	1.484619
P2	O3	1.592267
P2	N5	1.697560
O3	C15	1.445900
N5	C9	1.463618
N5	C11	1.364677
N6	C10	1.456136
N6	C11	1.333739
N6	C12	1.451764
N7	C19	1.302069
N7	C11	1.302263
N8	C19	1.162163
C9	C10	1.527563
C9	H20	1.089839
C9	H21	1.086756
C10	H22	1.092659
C10	H23	1.088993
C12	H24	1.088437
C12	C13	1.518683
C12	H25	1.090311
C13	H28	1.089797
C13	H26	1.090183
C13	H27	1.090482
C14	H30	1.090496
C14	H29	1.089030
C14	C16	1.517959
C15	H31	1.089099
C15	C17	1.508324
C15	H32	1.093256
C16	H34	1.092382
C16	C18	1.518276
C16	H33	1.094318
C17	H39	1.090330
C17	H38	1.090856
C17	H40	1.089528
C18	H35	1.090591
C18	H37	1.090770
C18	H36	1.090759

Solvation input


CPCM Dielectric	-0.04286140Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.04504946	Eh
Nuclear Repulsion	1921.36681443	Eh
Electronic Energy	-3462.41186388	Eh
One Electron Energy	-5933.28384142	Eh
Two Electron Energy	2470.87197753	Eh
Potential Energy	-3076.99659466	Eh
Kinetic Energy	1535.95154521	Eh
Virial Ratio	2.00331619
Dispersion correction	-0.020945695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.42111	-6.02054	-0.59943
y	-8.48583	4.80910	-3.67673
z	-3.29030	2.40740	-0.88289
μ [Debye]			9.73120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04504946	Eh
Final Single Point Energy	-1541.06599515
CPCM Dielectric	-0.0428614	Eh
Nuclear Repulsion	1921.36681443	Eh
Dispersion correction	-0.020945695	Eh

Report data

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