Imicyafos_CONF339_octanol

Title:	Imicyafos_CONF339_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383059
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_CONF339_octanol
S	1.486635	0.710286	1.036380
P	0.814224	-0.682560	-0.358920
O	0.605682	0.081290	-1.739354
O	1.627768	-1.923082	-0.392779
N	-0.792028	-1.049348	0.015002
N	-2.876588	-0.773665	0.671741
N	-1.468282	1.128543	0.212789
N	-2.908119	3.099490	0.518990
C	-1.236431	-2.400202	0.360678
C	-2.746181	-2.205888	0.441685
C	-1.763471	-0.135183	0.307790
C	-4.180661	-0.185627	0.915210
C	-4.993683	0.040379	-0.347112
C	3.095827	-0.020151	1.516739
C	1.718737	0.529037	-2.542826
C	4.212934	0.247528	0.525419
C	1.912950	2.020045	-2.435170
C	5.542431	-0.294587	1.028269
C	-2.280504	2.129217	0.396791
H	-0.953865	-3.121277	-0.401006
H	-0.815570	-2.710389	1.318253
H	-3.192341	-2.768016	1.260371
H	-3.244469	-2.491307	-0.488154
H	-4.705979	-0.868946	1.583282
H	-4.059877	0.742031	1.471524
H	-4.518605	0.761600	-1.012269
H	-5.146499	-0.887224	-0.899819
H	-5.976087	0.431609	-0.081162
H	2.965890	-1.084239	1.710232
H	3.312624	0.455129	2.476237
H	1.471205	0.243195	-3.565048
H	2.630778	-0.007702	-2.272308
H	4.292182	1.322652	0.349074
H	3.972928	-0.211868	-0.435671
H	5.499857	-1.374115	1.183564
H	6.338800	-0.097054	0.309712
H	5.831009	0.166679	1.974485
H	2.206020	2.322162	-1.430302
H	2.705504	2.322547	-3.121186
H	1.008215	2.562318	-2.711726

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	P2	2.083031
S1	C14	1.831333
P2	O4	1.483878
P2	N5	1.689496
P2	O3	1.591400
O3	C15	1.443931
N5	C9	1.463486
N5	C11	1.365695
N6	C12	1.451093
N6	C10	1.456432
N6	C11	1.333847
N7	C19	1.301887
N7	C11	1.301217
N8	C19	1.162008
C9	C10	1.524357
C9	H20	1.086257
C9	H21	1.091004
C10	H22	1.088712
C10	H23	1.092866
C12	H25	1.088404
C12	C13	1.518401
C12	H24	1.090506
C13	H26	1.090088
C13	H28	1.090371
C13	H27	1.090543
C14	H29	1.089315
C14	C16	1.517332
C14	H30	1.092487
C15	H31	1.089915
C15	C17	1.507453
C15	H32	1.092285
C16	H33	1.092369
C16	C18	1.521285
C16	H34	1.091944
C17	H38	1.089461
C17	H39	1.090994
C17	H40	1.090453
C18	H35	1.091471
C18	H37	1.091498
C18	H36	1.090664

Solvation input


CPCM Dielectric	-0.04160629Eh
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	-1541.04536804	Eh
Nuclear Repulsion	1904.69022053	Eh
Electronic Energy	-3445.73558857	Eh
One Electron Energy	-5899.89918247	Eh
Two Electron Energy	2454.16359389	Eh
Potential Energy	-3077.00709863	Eh
Kinetic Energy	1535.96173059	Eh
Virial Ratio	2.00330974
Dispersion correction	-0.020292543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.43056	-8.27467	0.15589
y	-3.34115	0.27841	-3.06274
z	-2.78063	2.77403	-0.00660
μ [Debye]			7.79495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04536804	Eh
Final Single Point Energy	-1541.06566058
CPCM Dielectric	-0.04160629	Eh
Nuclear Repulsion	1904.69022053	Eh
Dispersion correction	-0.020292543	Eh

Report data

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