Imicyafos_CONF98_octanol

Title:	Imicyafos_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383012
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_CONF98_octanol
S	1.878518	0.984482	0.161517
P	0.948337	-0.583690	-0.840207
O	0.412000	0.019418	-2.205331
O	1.781399	-1.805175	-0.948926
N	-0.493461	-0.994770	-0.048550
N	-2.368860	-0.691411	1.071723
N	-1.342501	1.133401	-0.120624
N	-2.838500	3.056890	0.215314
C	-0.684693	-2.250900	0.674172
C	-2.140418	-2.129733	1.108335
C	-1.457942	-0.093306	0.300234
C	-3.651604	-0.143409	1.474463
C	-4.710550	-0.205647	0.387830
C	3.245623	0.094283	0.990545
C	0.687997	1.317352	-2.767753
C	2.816863	-0.661420	2.234403
C	-0.261605	1.537739	-3.914983
C	4.014432	-1.268290	2.949572
C	-2.177015	2.108338	0.097823
H	-0.514527	-3.110840	0.032852
H	-0.011966	-2.309458	1.531966
H	-2.308336	-2.520233	2.110544
H	-2.815139	-2.642455	0.417851
H	-3.971126	-0.719019	2.343671
H	-3.514185	0.877413	1.826403
H	-4.438142	0.393123	-0.481503
H	-4.886125	-1.229305	0.055141
H	-5.652664	0.182997	0.775050
H	3.947065	0.891655	1.245331
H	3.743003	-0.551172	0.268196
H	1.726054	1.349968	-3.101354
H	0.545006	2.088257	-2.010437
H	2.113475	-1.452078	1.963080
H	2.284595	0.015777	2.905964
H	4.554702	-1.963985	2.305341
H	4.718120	-0.498506	3.271632
H	3.699398	-1.818077	3.837043
H	-0.060829	2.514051	-4.356603
H	-0.140471	0.786124	-4.695193
H	-1.298352	1.531080	-3.578179

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	1.829950
S1	P2	2.080349
P2	O4	1.482511
P2	O3	1.585863
P2	N5	1.695432
O3	C15	1.441224
N5	C9	1.461766
N5	C11	1.365471
N6	C12	1.451874
N6	C10	1.456810
N6	C11	1.335177
N7	C19	1.301781
N7	C11	1.302021
N8	C19	1.162376
C9	C10	1.523914
C9	H20	1.086160
C9	H21	1.091696
C10	H22	1.088627
C10	H23	1.093115
C12	H25	1.088496
C12	H24	1.090387
C12	C13	1.518556
C13	H27	1.090589
C13	H28	1.090212
C13	H26	1.090170
C14	H29	1.092126
C14	H30	1.088939
C14	C16	1.517269
C15	H32	1.090077
C15	H31	1.090833
C15	C17	1.505474
C16	H33	1.092479
C16	C18	1.521161
C16	H34	1.092199
C17	H39	1.090104
C17	H40	1.090103
C17	H38	1.090195
C18	H36	1.091543
C18	H35	1.091291
C18	H37	1.090466

Solvation input


CPCM Dielectric	-0.04049108Eh
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	-1541.04557275	Eh
Nuclear Repulsion	1918.92641395	Eh
Electronic Energy	-3459.97198670	Eh
One Electron Energy	-5928.01034480	Eh
Two Electron Energy	2468.03835810	Eh
Potential Energy	-3077.00777643	Eh
Kinetic Energy	1535.96220368	Eh
Virial Ratio	2.00330957
Dispersion correction	-0.020345655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30657	1.26991	-0.03666
y	-6.66489	4.14166	-2.52323
z	7.36103	-5.93723	1.42380
μ [Debye]			7.36475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04557275	Eh
Final Single Point Energy	-1541.06591841
CPCM Dielectric	-0.04049108	Eh
Nuclear Repulsion	1918.92641395	Eh
Dispersion correction	-0.020345655	Eh

Report data

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