Imicyafos_CONF622_octanol

Title:	Imicyafos_CONF622_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383020
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_CONF622_octanol
S	2.230873	0.958044	0.424178
P	1.237777	-0.287801	-0.901491
O	0.956070	0.756868	-2.062044
O	1.969487	-1.532795	-1.243754
N	-0.283520	-0.732748	-0.283519
N	-2.144675	-0.564281	0.894111
N	-1.019078	1.409434	0.098451
N	-2.462913	3.283448	0.773720
C	-0.566845	-2.103790	0.148438
C	-2.010392	-1.986869	0.619307
C	-1.199413	0.131085	0.258226
C	-3.372534	-0.047078	1.469336
C	-4.483475	0.155608	0.453858
C	3.443826	-0.205657	1.151141
C	-0.062510	0.595741	-3.070887
C	2.872130	-1.215791	2.129389
C	0.096655	-0.657453	-3.896678
C	2.157894	-0.601045	3.319807
C	-1.825738	2.354430	0.487848
H	-0.453958	-2.809825	-0.669076
H	0.096489	-2.396801	0.963936
H	-2.201565	-2.571997	1.517350
H	-2.718975	-2.296297	-0.153208
H	-3.682894	-0.768680	2.225551
H	-3.161965	0.876275	2.005591
H	-4.729915	-0.772300	-0.063403
H	-5.384110	0.498860	0.963628
H	-4.220165	0.904099	-0.293456
H	4.148336	0.458360	1.656810
H	3.988636	-0.690755	0.343187
H	0.036194	1.481243	-3.696629
H	-1.045604	0.636091	-2.599720
H	3.715296	-1.817807	2.480894
H	2.209840	-1.908459	1.605324
H	1.838772	-1.373826	4.019943
H	2.808183	0.087687	3.862342
H	1.268609	-0.046098	3.020733
H	1.091306	-0.727120	-4.336842
H	-0.097300	-1.564192	-3.323276
H	-0.627394	-0.627611	-4.712025

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	1.831374
S1	P2	2.072623
P2	O3	1.586687
P2	O4	1.484100
P2	N5	1.701238
O3	C15	1.442647
N5	C9	1.465133
N5	C11	1.370604
N6	C12	1.451213
N6	C10	1.455096
N6	C11	1.334692
N7	C11	1.300855
N7	C19	1.302055
N8	C19	1.162235
C9	C10	1.522897
C9	H20	1.086075
C9	H21	1.091286
C10	H22	1.088762
C10	H23	1.092984
C12	C13	1.518706
C12	H25	1.088343
C12	H24	1.090364
C13	H27	1.090335
C13	H28	1.089977
C13	H26	1.090553
C14	H29	1.092224
C14	C16	1.517951
C14	H30	1.088544
C15	H31	1.088765
C15	C17	1.509225
C15	H32	1.090917
C16	C18	1.518269
C16	H33	1.094033
C16	H34	1.092273
C17	H39	1.090222
C17	H38	1.089921
C17	H40	1.090838
C18	H36	1.091591
C18	H37	1.090064
C18	H35	1.090514

Solvation input


CPCM Dielectric	-0.04491596Eh
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	-1541.04562509	Eh
Nuclear Repulsion	1947.53566698	Eh
Electronic Energy	-3488.58129207	Eh
One Electron Energy	-5984.92607377	Eh
Two Electron Energy	2496.34478170	Eh
Potential Energy	-3076.99505498	Eh
Kinetic Energy	1535.94942988	Eh
Virial Ratio	2.00331794
Dispersion correction	-0.022065765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.28989	7.24281	-1.04708
y	-14.13904	10.27912	-3.85992
z	5.56411	-5.07837	0.48574
μ [Debye]			10.24041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04562509	Eh
Final Single Point Energy	-1541.06769086
CPCM Dielectric	-0.04491596	Eh
Nuclear Repulsion	1947.53566698	Eh
Dispersion correction	-0.022065765	Eh

Report data

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