Imicyafos_CONF524_octanol

Title:	Imicyafos_CONF524_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383038
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_CONF524_octanol
S	2.050531	1.007990	0.595479
P	1.288979	-0.228473	-0.882833
O	1.158317	0.850339	-2.041938
O	2.082691	-1.450881	-1.161744
N	-0.291885	-0.703962	-0.489210
N	-2.282621	-0.589316	0.462887
N	-1.102825	1.416394	-0.152595
N	-2.529000	3.269905	0.610032
C	-0.719582	-2.100251	-0.388723
C	-1.927190	-1.999093	0.537831
C	-1.275416	0.132633	-0.034178
C	-3.405265	-0.084619	1.233031
C	-3.059090	0.206831	2.683266
C	3.160678	-0.117240	1.527494
C	0.320973	0.676351	-3.203230
C	2.553394	-0.665838	2.805605
C	0.696792	-0.518695	-4.046010
C	1.356424	-1.574852	2.595211
C	-1.902940	2.348631	0.278052
H	-0.992812	-2.479489	-1.373942
H	0.061204	-2.733330	0.022894
H	-1.682174	-2.277582	1.566051
H	-2.755291	-2.621227	0.201509
H	-3.815864	0.797594	0.745446
H	-4.183940	-0.845975	1.178599
H	-2.306665	0.990749	2.772442
H	-3.951382	0.543292	3.212148
H	-2.687372	-0.681874	3.194526
H	4.034284	0.495259	1.752637
H	3.493226	-0.913763	0.862820
H	0.449860	1.598102	-3.768330
H	-0.724085	0.625524	-2.892533
H	2.284454	0.159677	3.468930
H	3.348336	-1.219432	3.314366
H	0.503232	-1.024657	2.196874
H	1.588644	-2.389145	1.906344
H	1.037716	-2.020984	3.538068
H	1.754238	-0.508212	-4.311218
H	0.468312	-1.466311	-3.557525
H	0.121386	-0.482971	-4.971968

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	P2	2.072247
S1	C14	1.834999
P2	O3	1.588846
P2	O4	1.483931
P2	N5	1.697103
O3	C15	1.442226
N5	C9	1.463778
N5	C11	1.369043
N6	C12	1.451954
N6	C10	1.455822
N6	C11	1.335195
N7	C19	1.301809
N7	C11	1.300712
N8	C19	1.162286
C9	H21	1.086206
C9	H20	1.090474
C9	C10	1.525468
C10	H22	1.093081
C10	H23	1.088997
C12	C13	1.519198
C12	H24	1.088407
C12	H25	1.090395
C13	H26	1.090240
C13	H27	1.090462
C13	H28	1.090577
C14	H29	1.090427
C14	H30	1.089417
C14	C16	1.517670
C15	C17	1.509852
C15	H31	1.088841
C15	H32	1.091450
C16	H34	1.094183
C16	C18	1.517666
C16	H33	1.092613
C17	H40	1.090764
C17	H38	1.090246
C17	H39	1.090320
C18	H35	1.090561
C18	H37	1.090682
C18	H36	1.091575

Solvation input


CPCM Dielectric	-0.04426197Eh
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	-1541.04372525	Eh
Nuclear Repulsion	1962.94824669	Eh
Electronic Energy	-3503.99197195	Eh
One Electron Energy	-6015.75004740	Eh
Two Electron Energy	2511.75807546	Eh
Potential Energy	-3076.99087732	Eh
Kinetic Energy	1535.94715207	Eh
Virial Ratio	2.00331820
Dispersion correction	-0.023258660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.90603	4.99275	-0.91327
y	-15.38738	11.49845	-3.88893
z	9.00419	-8.52615	0.47804
μ [Debye]			10.22623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04372525	Eh
Final Single Point Energy	-1541.06698391
CPCM Dielectric	-0.04426197	Eh
Nuclear Repulsion	1962.94824669	Eh
Dispersion correction	-0.023258660	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License