Imicyafos_CONF23_octanol

Title:	Imicyafos_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383072
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_CONF23_octanol
S	1.340239	0.557651	1.217711
P	0.848095	-0.742050	-0.334479
O	0.960324	0.022851	-1.720550
O	1.603920	-2.018131	-0.343228
N	-0.793815	-1.095703	-0.108092
N	-2.954063	-0.771656	0.178615
N	-1.441553	1.090166	-0.072359
N	-2.829570	3.102139	0.210420
C	-1.341523	-2.450925	-0.084445
C	-2.771801	-2.201443	0.393602
C	-1.780506	-0.166247	0.003302
C	-4.213723	-0.135289	0.519615
C	-4.346503	0.198980	1.995138
C	3.028756	-0.033764	1.606865
C	1.048413	1.431732	-1.998354
C	4.083380	0.386391	0.600370
C	2.252039	1.695605	-2.865828
C	5.472214	-0.030444	1.060641
C	-2.230833	2.113786	0.086692
H	-1.315693	-2.890556	-1.081623
H	-0.787615	-3.092574	0.595697
H	-2.897425	-2.445257	1.451160
H	-3.502580	-2.770307	-0.179142
H	-4.347472	0.753200	-0.094979
H	-5.000017	-0.828254	0.218802
H	-5.333541	0.621183	2.185648
H	-4.239234	-0.688538	2.619568
H	-3.606193	0.932234	2.315304
H	3.005068	-1.113802	1.747224
H	3.229458	0.412367	2.583571
H	1.111527	1.997962	-1.069168
H	0.127410	1.719114	-2.505183
H	4.044856	1.469343	0.463719
H	3.869642	-0.062823	-0.372468
H	5.731108	0.431102	2.015394
H	5.544594	-1.112395	1.184270
H	6.229194	0.269030	0.335000
H	2.209234	1.137263	-3.801677
H	2.282555	2.757381	-3.114248
H	3.181495	1.445761	-2.352628

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	2.083440
S1	C14	1.830929
P2	O3	1.587092
P2	O4	1.483149
P2	N5	1.694754
O3	C15	1.438708
N5	C11	1.360094
N5	C9	1.461906
N6	C11	1.332100
N6	C10	1.457302
N6	C12	1.451891
N7	C11	1.303529
N7	C19	1.302328
N8	C19	1.162169
C9	H20	1.090095
C9	C10	1.528550
C9	H21	1.086794
C10	H22	1.092545
C10	H23	1.088889
C12	C13	1.518728
C12	H24	1.088590
C12	H25	1.090389
C13	H26	1.090318
C13	H28	1.090058
C13	H27	1.090462
C14	H30	1.092368
C14	C16	1.517167
C14	H29	1.089378
C15	H31	1.089948
C15	C17	1.506936
C15	H32	1.089821
C16	C18	1.521335
C16	H34	1.092653
C16	H33	1.092219
C17	H39	1.090877
C17	H38	1.090592
C17	H40	1.090727
C18	H36	1.091394
C18	H37	1.090531
C18	H35	1.091606

Solvation input


CPCM Dielectric	-0.03978172Eh
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	-1541.04460945	Eh
Nuclear Repulsion	1910.58980901	Eh
Electronic Energy	-3451.63441847	Eh
One Electron Energy	-5911.41147431	Eh
Two Electron Energy	2459.77705584	Eh
Potential Energy	-3077.00031693	Eh
Kinetic Energy	1535.95570747	Eh
Virial Ratio	2.00331318
Dispersion correction	-0.020544387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.27128	-8.77233	-0.50106
y	-0.62155	-1.65663	-2.27818
z	2.09649	-1.71564	0.38085
μ [Debye]			6.00758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04460945	Eh
Final Single Point Energy	-1541.06515384
CPCM Dielectric	-0.03978172	Eh
Nuclear Repulsion	1910.58980901	Eh
Dispersion correction	-0.020544387	Eh

Report data

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