Imicyafos_CONF533_octanol

Title:	Imicyafos_CONF533_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383036
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_CONF533_octanol
S	1.842005	1.060906	0.234385
P	1.034048	-0.469060	-0.910960
O	0.620478	0.240670	-2.273690
O	1.897375	-1.671546	-1.003113
N	-0.468865	-0.908959	-0.281177
N	-2.487144	-0.762747	0.593012
N	-1.369157	1.202373	-0.231527
N	-2.863651	3.078834	0.311119
C	-0.835781	-2.300153	-0.012000
C	-2.077252	-2.133888	0.858426
C	-1.494481	-0.063254	0.038216
C	-3.684893	-0.231277	1.216759
C	-3.478117	0.201736	2.657566
C	2.945079	0.101000	1.334965
C	1.607362	0.825622	-3.151800
C	2.213857	-0.695869	2.399945
C	0.951018	1.094837	-4.480124
C	3.195763	-1.389026	3.333132
C	-2.203729	2.148404	0.086387
H	-1.055472	-2.821676	-0.943841
H	-0.041565	-2.830047	0.506802
H	-1.853375	-2.267834	1.919557
H	-2.868328	-2.829804	0.583442
H	-4.074531	0.588232	0.615977
H	-4.434808	-1.021690	1.166890
H	-2.758733	1.016796	2.737242
H	-4.423280	0.551838	3.073103
H	-3.129768	-0.623624	3.279286
H	3.574908	0.866398	1.793858
H	3.595645	-0.528023	0.728127
H	2.451979	0.143173	-3.267142
H	1.976942	1.750983	-2.706095
H	1.569397	-1.443426	1.931440
H	1.560468	-0.030509	2.968319
H	3.838573	-0.669819	3.843829
H	2.668835	-1.960634	4.097799
H	3.840159	-2.082605	2.790280
H	0.112683	1.784883	-4.380505
H	1.679972	1.550431	-5.150847
H	0.595730	0.176089	-4.946882

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	1.830155
S1	P2	2.074947
P2	O4	1.483172
P2	O3	1.591160
P2	N5	1.687864
O3	C15	1.444710
N5	C9	1.463730
N5	C11	1.367157
N6	C12	1.451249
N6	C10	1.455501
N6	C11	1.335091
N7	C19	1.300982
N7	C11	1.300107
N8	C19	1.162627
C9	H21	1.086610
C9	H20	1.090219
C9	C10	1.525299
C10	H22	1.092731
C10	H23	1.088906
C12	C13	1.518612
C12	H24	1.088279
C12	H25	1.090693
C13	H26	1.090039
C13	H27	1.090218
C13	H28	1.090459
C14	H29	1.092292
C14	C16	1.517850
C14	H30	1.089568
C15	H32	1.091575
C15	C17	1.505891
C15	H31	1.091979
C16	H34	1.092094
C16	C18	1.521658
C16	H33	1.092551
C17	H40	1.090042
C17	H39	1.090325
C17	H38	1.090364
C18	H35	1.091455
C18	H36	1.090461
C18	H37	1.091323

Solvation input


CPCM Dielectric	-0.04248197Eh
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	-1541.04800341	Eh
Nuclear Repulsion	1914.26586786	Eh
Electronic Energy	-3455.31387127	Eh
One Electron Energy	-5918.77810240	Eh
Two Electron Energy	2463.46423113	Eh
Potential Energy	-3077.00310555	Eh
Kinetic Energy	1535.95510214	Eh
Virial Ratio	2.00331579
Dispersion correction	-0.020010282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.72344	-1.44312	0.28031
y	-9.20875	6.01005	-3.19869
z	11.08357	-10.10696	0.97661
μ [Debye]			8.53075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04800341	Eh
Final Single Point Energy	-1541.0680137
CPCM Dielectric	-0.04248197	Eh
Nuclear Repulsion	1914.26586786	Eh
Dispersion correction	-0.020010282	Eh

Report data

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