Imicyafos_CONF488_octanol

Title:	Imicyafos_CONF488_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383044
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_CONF488_octanol
S	1.582276	0.069040	1.623434
P	0.999237	-0.790900	-0.166214
O	1.236364	0.388667	-1.210154
O	1.640741	-2.089382	-0.491004
N	-0.677145	-1.028093	-0.076428
N	-2.777954	-0.662746	0.488581
N	-1.176649	1.135161	0.497117
N	-2.465911	3.155000	1.054248
C	-1.270884	-2.365705	-0.006992
C	-2.758652	-2.036287	0.006536
C	-1.587057	-0.086904	0.324763
C	-4.035648	0.007548	0.760853
C	-4.708022	0.565946	-0.480175
C	3.311914	-0.541969	1.693781
C	1.024180	0.182454	-2.623084
C	4.246925	0.059613	0.658968
C	1.828426	1.209725	-3.375844
C	4.307118	1.576623	0.674674
C	-1.914280	2.163909	0.800951
H	-0.990586	-2.970407	-0.864452
H	-0.962031	-2.877558	0.905915
H	-3.320728	-2.685441	0.675798
H	-3.200633	-2.099706	-0.991013
H	-4.680168	-0.730645	1.239037
H	-3.875640	0.789149	1.501037
H	-4.910007	-0.215245	-1.213746
H	-5.662049	1.016888	-0.205889
H	-4.103152	1.336245	-0.958521
H	3.304602	-1.629722	1.644593
H	3.629014	-0.267589	2.701877
H	-0.041326	0.286110	-2.837140
H	1.329995	-0.826544	-2.907838
H	3.981423	-0.296227	-0.339105
H	5.239825	-0.350503	0.864966
H	3.354669	2.022615	0.387021
H	4.564813	1.955803	1.665428
H	5.061499	1.939636	-0.024181
H	2.896608	1.096925	-3.188149
H	1.660716	1.081959	-4.445663
H	1.532138	2.225237	-3.110978

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	2.069365
S1	C14	1.835736
P2	O4	1.484275
P2	O3	1.592928
P2	N5	1.695458
O3	C15	1.443578
N5	C11	1.369208
N5	C9	1.465112
N6	C11	1.332916
N6	C10	1.455800
N6	C12	1.450938
N7	C11	1.300609
N7	C19	1.301821
N8	C19	1.162204
C9	C10	1.523861
C9	H20	1.086034
C9	H21	1.091230
C10	H22	1.088688
C10	H23	1.092920
C12	H25	1.088290
C12	C13	1.517908
C12	H24	1.090410
C13	H28	1.089974
C13	H27	1.090298
C13	H26	1.090497
C14	H30	1.091831
C14	H29	1.088889
C14	C16	1.518876
C15	C17	1.506235
C15	H32	1.092101
C15	H31	1.091727
C16	H34	1.093838
C16	H33	1.092366
C16	C18	1.518285
C17	H38	1.090397
C17	H40	1.090507
C17	H39	1.090396
C18	H36	1.091686
C18	H35	1.090327
C18	H37	1.090535

Solvation input


CPCM Dielectric	-0.04326811Eh
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	-1541.04689986	Eh
Nuclear Repulsion	1918.26661408	Eh
Electronic Energy	-3459.31351394	Eh
One Electron Energy	-5927.02666286	Eh
Two Electron Energy	2467.71314892	Eh
Potential Energy	-3077.01200806	Eh
Kinetic Energy	1535.96510820	Eh
Virial Ratio	2.00330853
Dispersion correction	-0.020461712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.68243	-3.51323	-0.83080
y	-0.09287	-3.13825	-3.23112
z	-9.98991	8.85446	-1.13545
μ [Debye]			8.95768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04689986	Eh
Final Single Point Energy	-1541.06736157
CPCM Dielectric	-0.04326811	Eh
Nuclear Repulsion	1918.26661408	Eh
Dispersion correction	-0.020461712	Eh

Report data

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