Imicyafos_CONF65_octanol

Title:	Imicyafos_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383017
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_CONF65_octanol
S	2.117473	0.736101	0.060081
P	0.986516	-0.755860	-0.844876
O	0.466708	-0.135830	-2.207929
O	1.689443	-2.055107	-0.968896
N	-0.447100	-1.025590	0.020226
N	-2.323122	-0.593991	1.096983
N	-1.127386	1.162069	-0.038733
N	-2.471995	3.186787	0.342613
C	-0.774446	-2.288485	0.681128
C	-2.220140	-2.046928	1.102793
C	-1.345793	-0.058094	0.361206
C	-3.565558	0.051067	1.483056
C	-4.592361	0.120378	0.365818
C	3.316283	-0.290577	0.991586
C	0.714271	1.174980	-2.753915
C	2.760116	-0.947940	2.241002
C	-0.341892	1.456706	-3.790455
C	2.191842	0.027790	3.256379
C	-1.885391	2.194333	0.196196
H	-0.679265	-3.130915	0.001996
H	-0.123490	-2.451798	1.541309
H	-2.434927	-2.443928	2.093449
H	-2.929046	-2.482235	0.393652
H	-3.961036	-0.523220	2.321020
H	-3.352126	1.043470	1.875988
H	-4.241771	0.719715	-0.474496
H	-4.849716	-0.871568	-0.006989
H	-5.506579	0.581405	0.740697
H	4.100566	0.423551	1.251748
H	3.757777	-1.018172	0.313313
H	1.712883	1.188055	-3.192855
H	0.674609	1.926212	-1.964914
H	3.584898	-1.507830	2.691760
H	2.008323	-1.692076	1.967575
H	1.875110	-0.494629	4.159572
H	2.933726	0.772896	3.550107
H	1.323526	0.559544	2.864695
H	-1.339292	1.464893	-3.350189
H	-0.160010	2.440731	-4.223193
H	-0.321859	0.726544	-4.599738

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	1.832734
S1	P2	2.079413
P2	O3	1.585103
P2	O4	1.482407
P2	N5	1.695998
O3	C15	1.441392
N5	C9	1.462481
N5	C11	1.363805
N6	C12	1.452171
N6	C10	1.456594
N6	C11	1.335562
N7	C19	1.302049
N7	C11	1.302479
N8	C19	1.162113
C9	C10	1.525183
C9	H20	1.086263
C9	H21	1.091021
C10	H22	1.088642
C10	H23	1.093124
C12	H25	1.088491
C12	C13	1.518996
C12	H24	1.090134
C13	H28	1.090355
C13	H26	1.090067
C13	H27	1.090492
C14	H30	1.088286
C14	C16	1.517395
C14	H29	1.092137
C15	H31	1.090901
C15	H32	1.090158
C15	C17	1.506408
C16	H33	1.094041
C16	H34	1.092563
C16	C18	1.518544
C17	H40	1.090173
C17	H38	1.090279
C17	H39	1.090252
C18	H36	1.091719
C18	H37	1.090941
C18	H35	1.090412

Solvation input


CPCM Dielectric	-0.04064018Eh
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	-1541.04463924	Eh
Nuclear Repulsion	1942.72124318	Eh
Electronic Energy	-3483.76588242	Eh
One Electron Energy	-5975.52695220	Eh
Two Electron Energy	2491.76106978	Eh
Potential Energy	-3076.99977037	Eh
Kinetic Energy	1535.95513113	Eh
Virial Ratio	2.00331358
Dispersion correction	-0.021402787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.32617	5.95763	-0.36853
y	-3.29756	0.80793	-2.48963
z	8.02097	-6.63542	1.38555
μ [Debye]			7.30245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04463924	Eh
Final Single Point Energy	-1541.06604203
CPCM Dielectric	-0.04064018	Eh
Nuclear Repulsion	1942.72124318	Eh
Dispersion correction	-0.021402787	Eh

Report data

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