Imicyafos_CONF265_octanol

Title:	Imicyafos_CONF265_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383065
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_CONF265_octanol
S	1.807122	1.015416	0.122962
P	0.925119	-0.607656	-0.832102
O	0.402574	-0.040758	-2.219701
O	1.788755	-1.813052	-0.859914
N	-0.546937	-0.988076	-0.091664
N	-2.433552	-0.679525	1.009430
N	-1.379684	1.151400	-0.144469
N	-2.848667	3.088724	0.223649
C	-0.764050	-2.253438	0.611258
C	-2.222536	-2.119994	1.030550
C	-1.508046	-0.078524	0.257713
C	-3.709811	-0.122128	1.420355
C	-4.771804	-0.160111	0.335824
C	3.185712	0.189243	0.998189
C	1.216122	0.733371	-3.126051
C	2.757562	-0.553635	2.250634
C	0.677670	2.137037	-3.228056
C	3.954394	-1.150849	2.975446
C	-2.201926	2.132935	0.087072
H	-0.597938	-3.105993	-0.040929
H	-0.101907	-2.332661	1.475440
H	-2.405394	-2.520481	2.026233
H	-2.896050	-2.616493	0.327276
H	-4.034030	-0.704562	2.283360
H	-3.561496	0.892948	1.784153
H	-4.960306	-1.177798	-0.007802
H	-5.708238	0.234838	0.730497
H	-4.494880	0.445603	-0.527157
H	3.857618	1.012710	1.250042
H	3.718470	-0.455532	0.300762
H	1.168351	0.222548	-4.087536
H	2.260929	0.735425	-2.807845
H	2.056675	-1.349482	1.987877
H	2.222110	0.130144	2.912984
H	3.640448	-1.676082	3.878129
H	4.485530	-1.866637	2.345775
H	4.666178	-0.379211	3.274601
H	0.764773	2.674592	-2.283571
H	1.247161	2.685999	-3.978852
H	-0.368911	2.141295	-3.533897

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	1.830053
S1	P2	2.079529
P2	O3	1.587406
P2	O4	1.483112
P2	N5	1.691129
O3	C15	1.443124
N5	C9	1.463687
N5	C11	1.368605
N6	C10	1.455996
N6	C11	1.335231
N6	C12	1.452029
N7	C19	1.301193
N7	C11	1.300362
N8	C19	1.162093
C9	H20	1.086182
C9	C10	1.523415
C9	H21	1.091568
C10	H22	1.088674
C10	H23	1.093036
C12	C13	1.518380
C12	H25	1.088451
C12	H24	1.090470
C13	H27	1.090257
C13	H28	1.090097
C13	H26	1.090550
C14	H29	1.092239
C14	C16	1.517827
C14	H30	1.089023
C15	H32	1.092191
C15	C17	1.506856
C15	H31	1.089805
C16	H34	1.092232
C16	C18	1.521323
C16	H33	1.092546
C17	H39	1.090584
C17	H38	1.090231
C17	H40	1.090362
C18	H36	1.091304
C18	H35	1.090536
C18	H37	1.091584

Solvation input


CPCM Dielectric	-0.04154193Eh
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	-1541.04704104	Eh
Nuclear Repulsion	1920.23138666	Eh
Electronic Energy	-3461.27842770	Eh
One Electron Energy	-5930.84150266	Eh
Two Electron Energy	2469.56307496	Eh
Potential Energy	-3077.00670042	Eh
Kinetic Energy	1535.95965939	Eh
Virial Ratio	2.00331218
Dispersion correction	-0.020470959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.19137	-0.96453	0.22683
y	-5.95613	3.11072	-2.84541
z	7.95194	-6.85719	1.09474
μ [Debye]			7.77071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04704104	Eh
Final Single Point Energy	-1541.067512
CPCM Dielectric	-0.04154193	Eh
Nuclear Repulsion	1920.23138666	Eh
Dispersion correction	-0.020470959	Eh

Report data

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