Imicyafos_CONF608_octanol

Title:	Imicyafos_CONF608_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383025
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_CONF608_octanol
S	2.198191	1.032876	0.495468
P	1.276665	-0.235789	-0.858956
O	1.040567	0.812915	-2.029108
O	2.032360	-1.472177	-1.180493
N	-0.258386	-0.693462	-0.298325
N	-2.130062	-0.553365	0.862982
N	-1.039587	1.434290	0.060862
N	-2.479132	3.295046	0.778295
C	-0.668608	-2.090204	-0.140448
C	-1.856301	-1.980975	0.816941
C	-1.194115	0.153560	0.234269
C	-3.289215	-0.059278	1.582549
C	-4.538110	0.018182	0.723459
C	3.401328	-0.077949	1.321078
C	0.068038	0.636803	-3.078567
C	2.926974	-0.619873	2.657048
C	0.306187	-0.594926	-3.918158
C	1.738879	-1.560282	2.568478
C	-1.840877	2.372346	0.474344
H	-0.959585	-2.507342	-1.104612
H	0.130608	-2.699769	0.272512
H	-1.619892	-2.346471	1.818673
H	-2.724121	-2.529597	0.451385
H	-3.448104	-0.742641	2.418317
H	-3.063935	0.908386	2.026623
H	-4.782995	-0.950595	0.285268
H	-5.385550	0.329516	1.335036
H	-4.425803	0.741729	-0.084510
H	4.287169	0.543693	1.454670
H	3.674155	-0.876254	0.631891
H	0.159270	1.536706	-3.685316
H	-0.934572	0.633719	-2.647090
H	2.698964	0.210350	3.329944
H	3.777723	-1.146673	3.099990
H	1.932363	-2.383708	1.878706
H	1.513711	-1.993269	3.543844
H	0.840170	-1.040239	2.234734
H	0.118326	-1.518364	-3.369656
H	-0.379040	-0.575376	-4.766437
H	1.322572	-0.622858	-4.311655

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	1.833876
S1	P2	2.072000
P2	O3	1.588955
P2	O4	1.484290
P2	N5	1.697101
O3	C15	1.441594
N5	C9	1.464273
N5	C11	1.369924
N6	C12	1.451046
N6	C10	1.454350
N6	C11	1.330797
N7	C19	1.301146
N7	C11	1.301621
N8	C19	1.162382
C9	H20	1.090084
C9	C10	1.529425
C9	H21	1.086670
C10	H23	1.089830
C10	H22	1.092220
C12	H25	1.088268
C12	C13	1.517819
C12	H24	1.091210
C13	H27	1.090463
C13	H28	1.090388
C13	H26	1.091104
C14	H29	1.090413
C14	C16	1.517732
C14	H30	1.089360
C15	H31	1.089171
C15	C17	1.509564
C15	H32	1.091517
C16	H33	1.092725
C16	C18	1.517822
C16	H34	1.094299
C17	H40	1.090256
C17	H38	1.090360
C17	H39	1.090640
C18	H35	1.091445
C18	H37	1.090646
C18	H36	1.090650

Solvation input


CPCM Dielectric	-0.04478040Eh
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	-1541.04361027	Eh
Nuclear Repulsion	1952.10246511	Eh
Electronic Energy	-3493.14607538	Eh
One Electron Energy	-5994.05612991	Eh
Two Electron Energy	2500.91005453	Eh
Potential Energy	-3076.98727154	Eh
Kinetic Energy	1535.94366127	Eh
Virial Ratio	2.00332040
Dispersion correction	-0.022679185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.61130	7.65507	-0.95623
y	-15.86058	11.95494	-3.90563
z	5.14339	-4.55275	0.59065
μ [Debye]			10.33022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04361027	Eh
Final Single Point Energy	-1541.06628945
CPCM Dielectric	-0.0447804	Eh
Nuclear Repulsion	1952.10246511	Eh
Dispersion correction	-0.022679185	Eh

Report data

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