Imicyafos_CONF228_octanol

Title:	Imicyafos_CONF228_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383074
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_CONF228_octanol
S	1.507777	0.193381	1.626969
P	0.986193	-0.547641	-0.236150
O	1.155245	0.709703	-1.198826
O	1.702558	-1.782041	-0.643882
N	-0.673535	-0.882882	-0.142351
N	-2.800478	-0.653699	0.395521
N	-1.318851	1.243142	0.432865
N	-2.741381	3.174695	0.977915
C	-1.177748	-2.256231	-0.069410
C	-2.683332	-2.025785	-0.076865
C	-1.645672	-0.002071	0.249768
C	-4.109966	-0.059992	0.594657
C	-4.749244	0.435923	-0.690209
C	3.264511	-0.327470	1.682848
C	1.296822	0.564394	-2.630521
C	4.180730	0.486791	0.787952
C	-0.004669	0.248625	-3.324686
C	5.632489	0.067701	0.966536
C	-2.124875	2.221801	0.726618
H	-0.847050	-2.848543	-0.917471
H	-0.846564	-2.738392	0.852091
H	-3.209811	-2.706761	0.589658
H	-3.106046	-2.125105	-1.079824
H	-4.730789	-0.830457	1.052750
H	-4.037677	0.741382	1.327506
H	-5.745250	0.824341	-0.476299
H	-4.171430	1.239766	-1.146533
H	-4.856114	-0.365824	-1.421495
H	3.323520	-1.393744	1.466274
H	3.534855	-0.197785	2.732823
H	2.052573	-0.192096	-2.848901
H	1.685948	1.525266	-2.963674
H	4.065403	1.547683	1.019381
H	3.894429	0.361228	-0.258612
H	6.288923	0.664548	0.332409
H	5.963126	0.198892	1.998414
H	5.781487	-0.980074	0.699921
H	-0.768417	0.995283	-3.107597
H	0.166493	0.253961	-4.402191
H	-0.389484	-0.736848	-3.060871

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	1.833173
S1	P2	2.071805
P2	O4	1.484307
P2	O3	1.592557
P2	N5	1.695843
O3	C15	1.445998
N5	C9	1.464800
N5	C11	1.369173
N6	C12	1.451517
N6	C10	1.455847
N6	C11	1.333956
N7	C11	1.300343
N7	C19	1.301437
N8	C19	1.162427
C9	H21	1.091479
C9	C10	1.523136
C9	H20	1.086003
C10	H23	1.092922
C10	H22	1.088651
C12	H25	1.088344
C12	C13	1.518384
C12	H24	1.090361
C13	H27	1.090075
C13	H26	1.090254
C13	H28	1.090412
C14	H29	1.089645
C14	H30	1.091949
C14	C16	1.517668
C15	H32	1.088892
C15	C17	1.508461
C15	H31	1.091387
C16	H33	1.091949
C16	H34	1.092259
C16	C18	1.521556
C17	H40	1.090338
C17	H39	1.091028
C17	H38	1.089925
C18	H36	1.091469
C18	H37	1.091383
C18	H35	1.090527

Solvation input


CPCM Dielectric	-0.04339763Eh
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	-1541.04597740	Eh
Nuclear Repulsion	1912.40726376	Eh
Electronic Energy	-3453.45324116	Eh
One Electron Energy	-5915.19728541	Eh
Two Electron Energy	2461.74404425	Eh
Potential Energy	-3076.99713596	Eh
Kinetic Energy	1535.95115856	Eh
Virial Ratio	2.00331704
Dispersion correction	-0.020604554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.01729	-3.47085	-0.45356
y	-5.72892	2.40246	-3.32646
z	-9.34011	8.16477	-1.17535
μ [Debye]			9.04126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.0459774	Eh
Final Single Point Energy	-1541.06658195
CPCM Dielectric	-0.04339763	Eh
Nuclear Repulsion	1912.40726376	Eh
Dispersion correction	-0.020604554	Eh

Report data

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