Imicyafos_CONF489_octanol

Title:	Imicyafos_CONF489_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383043
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_CONF489_octanol
S	1.571196	0.407044	1.566774
P	0.985209	-0.401689	-0.252158
O	1.062701	0.853765	-1.224176
O	1.741958	-1.615322	-0.649249
N	-0.658400	-0.800675	-0.130771
N	-2.772758	-0.647852	0.478597
N	-1.333534	1.283968	0.546157
N	-2.792082	3.161202	1.180998
C	-1.126966	-2.187742	-0.084395
C	-2.635394	-1.988452	-0.074913
C	-1.639584	0.038723	0.326308
C	-4.088206	-0.102292	0.759017
C	-4.803188	0.417049	-0.475317
C	3.264748	-0.282163	1.684773
C	0.381459	0.950218	-2.491225
C	4.264148	0.405914	0.772906
C	0.723349	-0.153060	-3.462488
C	5.662283	-0.167608	0.949940
C	-2.158989	2.232061	0.887327
H	-0.788152	-2.754493	-0.946415
H	-0.778952	-2.679552	0.825839
H	-3.148311	-2.717342	0.549764
H	-3.058013	-2.032610	-1.082004
H	-4.663402	-0.906752	1.217901
H	-4.004176	0.675311	1.515620
H	-4.272293	1.252978	-0.930879
H	-4.924277	-0.362300	-1.228246
H	-5.798260	0.767107	-0.199583
H	3.226436	-1.357567	1.516230
H	3.530395	-0.131253	2.733000
H	0.689814	1.915982	-2.888654
H	-0.694495	0.998368	-2.315393
H	4.268632	1.476838	0.986130
H	3.956949	0.296754	-0.269552
H	6.012798	-0.059915	1.977971
H	5.693588	-1.228677	0.696956
H	6.375898	0.344918	0.304026
H	0.269624	0.085020	-4.425601
H	1.799224	-0.239100	-3.613905
H	0.333762	-1.122353	-3.151643

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	2.075077
S1	C14	1.832225
P2	O4	1.484337
P2	O3	1.589651
P2	N5	1.695693
O3	C15	1.441807
N5	C9	1.464807
N5	C11	1.369756
N6	C12	1.451439
N6	C10	1.456863
N6	C11	1.333664
N7	C11	1.301013
N7	C19	1.302556
N8	C19	1.162047
C9	C10	1.521565
C9	H20	1.085855
C9	H21	1.091566
C10	H22	1.088387
C10	H23	1.093064
C12	H25	1.088198
C12	C13	1.518056
C12	H24	1.090221
C13	H26	1.090029
C13	H28	1.090293
C13	H27	1.090390
C14	H30	1.091843
C14	H29	1.089205
C14	C16	1.517811
C15	H31	1.088914
C15	C17	1.509127
C15	H32	1.091289
C16	H33	1.091954
C16	H34	1.092248
C16	C18	1.521529
C17	H38	1.090933
C17	H40	1.089923
C17	H39	1.089879
C18	H36	1.091260
C18	H37	1.090474
C18	H35	1.091470

Solvation input


CPCM Dielectric	-0.04384921Eh
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	-1541.04560446	Eh
Nuclear Repulsion	1913.17953814	Eh
Electronic Energy	-3454.22514260	Eh
One Electron Energy	-5916.61320848	Eh
Two Electron Energy	2462.38806588	Eh
Potential Energy	-3077.00206447	Eh
Kinetic Energy	1535.95646001	Eh
Virial Ratio	2.00331334
Dispersion correction	-0.020496725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.97126	-3.94277	-0.97152
y	-7.71874	4.41879	-3.29996
z	-9.15144	7.96110	-1.19035
μ [Debye]			9.25246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04560446	Eh
Final Single Point Energy	-1541.06610119
CPCM Dielectric	-0.04384921	Eh
Nuclear Repulsion	1913.17953814	Eh
Dispersion correction	-0.020496725	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License