Imicyafos_CONF229_octanol

Title:	Imicyafos_CONF229_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383073
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_CONF229_octanol
S	1.487641	0.171802	1.614248
P	0.978946	-0.550514	-0.260813
O	1.165952	0.709641	-1.215466
O	1.687161	-1.788746	-0.670438
N	-0.684138	-0.874924	-0.177018
N	-2.799520	-0.644245	0.406179
N	-1.323267	1.256637	0.386650
N	-2.735957	3.182160	0.976908
C	-1.185428	-2.248898	-0.087532
C	-2.691592	-2.022536	-0.049272
C	-1.650274	0.007990	0.226890
C	-4.105877	-0.053712	0.633684
C	-4.787349	0.411492	-0.641106
C	3.246838	-0.340978	1.672113
C	1.343570	0.569730	-2.643614
C	4.169112	0.502028	0.810635
C	0.064107	0.235257	-3.369564
C	5.619528	0.074110	0.981289
C	-2.125197	2.231328	0.705410
H	-0.879557	-2.841223	-0.944982
H	-0.826024	-2.730616	0.823605
H	-3.193982	-2.695416	0.643843
H	-3.146918	-2.138146	-1.036262
H	-4.707595	-0.817956	1.126629
H	-4.016542	0.763349	1.346809
H	-5.774408	0.808854	-0.403065
H	-4.223152	1.201542	-1.137453
H	-4.921801	-0.408306	-1.347618
H	3.313530	-1.400379	1.426510
H	3.505906	-0.239792	2.727849
H	2.115713	-0.174599	-2.844738
H	1.725764	1.537229	-2.964875
H	4.054433	1.554374	1.078804
H	3.887223	0.413791	-0.241030
H	5.768934	-0.962070	0.672691
H	6.281212	0.695478	0.376884
H	5.943490	0.161956	2.019952
H	-0.717430	0.967577	-3.167412
H	0.260323	0.248118	-4.442600
H	-0.309633	-0.757885	-3.118744

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	1.833321
S1	P2	2.072767
P2	O4	1.484109
P2	O3	1.591956
P2	N5	1.696500
O3	C15	1.445936
N5	C9	1.465300
N5	C11	1.369707
N6	C12	1.451570
N6	C10	1.455600
N6	C11	1.333537
N7	C11	1.300606
N7	C19	1.301815
N8	C19	1.162248
C9	C10	1.523560
C9	H20	1.086106
C9	H21	1.091510
C10	H22	1.088840
C10	H23	1.093086
C12	H25	1.088171
C12	C13	1.518522
C12	H24	1.090472
C13	H27	1.090347
C13	H26	1.090342
C13	H28	1.090553
C14	H30	1.091757
C14	H29	1.089541
C14	C16	1.517693
C15	H32	1.088731
C15	C17	1.508609
C15	H31	1.091183
C16	H33	1.092016
C16	H34	1.092358
C16	C18	1.521822
C17	H40	1.090378
C17	H39	1.090904
C17	H38	1.089935
C18	H37	1.091554
C18	H35	1.091432
C18	H36	1.090518

Solvation input


CPCM Dielectric	-0.04334768Eh
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	-1541.04606054	Eh
Nuclear Repulsion	1911.03988205	Eh
Electronic Energy	-3452.08594259	Eh
One Electron Energy	-5912.47373634	Eh
Two Electron Energy	2460.38779375	Eh
Potential Energy	-3076.99350160	Eh
Kinetic Energy	1535.94744106	Eh
Virial Ratio	2.00331953
Dispersion correction	-0.020504004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.15654	-3.58213	-0.42559
y	-5.75739	2.43771	-3.31968
z	-8.97696	7.85044	-1.12652
μ [Debye]			8.97599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04606054	Eh
Final Single Point Energy	-1541.06656454
CPCM Dielectric	-0.04334768	Eh
Nuclear Repulsion	1911.03988205	Eh
Dispersion correction	-0.020504004	Eh

Report data

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