Imicyafos_CONF215_octanol

Title:	Imicyafos_CONF215_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383075
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_CONF215_octanol
S	2.068346	0.794907	-0.001683
P	0.956703	-0.735917	-0.856701
O	0.370187	-0.108964	-2.191839
O	1.697674	-2.016914	-0.957562
N	-0.473397	-0.991822	0.004224
N	-2.371207	-0.593107	1.054606
N	-1.164860	1.199202	-0.004151
N	-2.538507	3.207307	0.353295
C	-0.800483	-2.265741	0.646057
C	-2.257268	-2.044538	1.035208
C	-1.382347	-0.031420	0.353296
C	-3.629077	0.033252	1.420327
C	-4.630030	0.101802	0.279732
C	3.348184	-0.170918	0.882121
C	1.158531	0.602341	-3.168100
C	2.858037	-0.853443	2.146038
C	0.770247	2.058230	-3.185451
C	2.287446	0.099707	3.181623
C	-1.937781	2.221392	0.218893
H	-0.679084	-3.101483	-0.037077
H	-0.166620	-2.427056	1.519628
H	-2.492282	-2.461816	2.012855
H	-2.944433	-2.472635	0.300698
H	-4.036718	-0.554567	2.243042
H	-3.436668	1.024096	1.827798
H	-4.269570	0.720022	-0.542503
H	-4.859994	-0.888714	-0.114391
H	-5.561499	0.540275	0.638400
H	4.109878	0.574825	1.119273
H	3.797068	-0.878063	0.187401
H	0.948052	0.129190	-4.127050
H	2.225837	0.481162	-2.970880
H	3.716032	-1.384671	2.568404
H	2.124171	-1.623013	1.893690
H	2.033572	-0.431554	4.099320
H	3.005427	0.880427	3.440277
H	1.380129	0.589160	2.825290
H	1.020881	2.558315	-2.249732
H	1.309723	2.562798	-3.987863
H	-0.296929	2.183749	-3.370084

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	1.830823
S1	P2	2.076109
P2	O3	1.587345
P2	O4	1.483295
P2	N5	1.688747
O3	C15	1.442403
N5	C11	1.367631
N5	C9	1.463491
N6	C11	1.336103
N6	C10	1.456026
N6	C12	1.452004
N7	C11	1.299807
N7	C19	1.300780
N8	C19	1.162310
C9	C10	1.524005
C9	H20	1.086220
C9	H21	1.091298
C10	H22	1.088644
C10	H23	1.093146
C12	C13	1.519066
C12	H25	1.088497
C12	H24	1.090212
C13	H28	1.090200
C13	H26	1.090045
C13	H27	1.090568
C14	H30	1.088203
C14	C16	1.517752
C14	H29	1.092040
C15	H31	1.089843
C15	C17	1.506877
C15	H32	1.092118
C16	H34	1.092921
C16	H33	1.093961
C16	C18	1.518718
C17	H38	1.090171
C17	H39	1.090637
C17	H40	1.090279
C18	H35	1.090348
C18	H36	1.091752
C18	H37	1.090762

Solvation input


CPCM Dielectric	-0.04146483Eh
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	-1541.04611149	Eh
Nuclear Repulsion	1941.08825589	Eh
Electronic Energy	-3482.13436738	Eh
One Electron Energy	-5972.54714295	Eh
Two Electron Energy	2490.41277557	Eh
Potential Energy	-3077.01399896	Eh
Kinetic Energy	1535.96788747	Eh
Virial Ratio	2.00330620
Dispersion correction	-0.021296648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.78799	2.81870	0.03070
y	-3.18879	0.29210	-2.89669
z	7.81081	-6.83732	0.97349
μ [Debye]			7.76786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04611149	Eh
Final Single Point Energy	-1541.06740814
CPCM Dielectric	-0.04146483	Eh
Nuclear Repulsion	1941.08825589	Eh
Dispersion correction	-0.021296648	Eh

Report data

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