Imicyafos_CONF652_octanol

Title:	Imicyafos_CONF652_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383016
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_CONF652_octanol
S	2.016872	1.042556	0.629573
P	1.176792	-0.233504	-0.762201
O	0.942670	0.823949	-1.920732
O	1.950794	-1.457164	-1.088285
N	-0.349330	-0.740654	-0.210454
N	-2.375656	-0.686500	0.666915
N	-1.257160	1.354782	0.062170
N	-2.837195	3.156776	0.610525
C	-0.634032	-2.137158	0.129811
C	-2.134111	-2.094319	0.389641
C	-1.379467	0.067618	0.190798
C	-3.714313	-0.238432	1.005796
C	-4.631402	-0.085319	-0.194626
C	2.547234	-0.179106	1.892882
C	0.672480	0.437798	-3.287165
C	3.951077	-0.707067	1.665599
C	-0.722205	-0.102865	-3.484784
C	4.361495	-1.665487	2.773696
C	-2.140972	2.255599	0.376753
H	-0.377603	-2.807294	-0.685493
H	-0.078764	-2.435501	1.020210
H	-2.426199	-2.710435	1.238575
H	-2.707418	-2.415114	-0.484190
H	-4.120103	-0.980036	1.694859
H	-3.654593	0.690675	1.569474
H	-4.275060	0.679763	-0.884776
H	-4.736442	-1.020471	-0.745713
H	-5.625072	0.211255	0.142325
H	1.814298	-0.986063	1.951270
H	2.482979	0.362987	2.837799
H	1.425122	-0.280489	-3.616927
H	0.813182	1.353285	-3.859062
H	4.649653	0.131578	1.622551
H	4.004309	-1.209779	0.699016
H	3.694043	-2.527866	2.824281
H	5.371717	-2.041489	2.608702
H	4.347779	-1.178197	3.750370
H	-0.894857	-0.233090	-4.554076
H	-0.865492	-1.074188	-3.011088
H	-1.477509	0.588007	-3.109598

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	2.066664
S1	C14	1.835672
P2	O3	1.585943
P2	O4	1.484168
P2	N5	1.700198
O3	C15	1.445425
N5	C9	1.465285
N5	C11	1.369485
N6	C10	1.455053
N6	C12	1.451760
N6	C11	1.337077
N7	C19	1.300599
N7	C11	1.299344
N8	C19	1.162539
C9	H20	1.086075
C9	C10	1.523018
C9	H21	1.090936
C10	H22	1.088854
C10	H23	1.093239
C12	H24	1.090619
C12	H25	1.088365
C12	C13	1.518390
C13	H28	1.090354
C13	H26	1.090246
C13	H27	1.090523
C14	C16	1.516963
C14	H30	1.091266
C14	H29	1.091689
C15	H32	1.088568
C15	H31	1.091398
C15	C17	1.508813
C16	H33	1.092331
C16	H34	1.090796
C16	C18	1.521477
C17	H40	1.090208
C17	H38	1.090941
C17	H39	1.090132
C18	H36	1.090481
C18	H37	1.091573
C18	H35	1.091672

Solvation input


CPCM Dielectric	-0.04579656Eh
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	-1541.04506847	Eh
Nuclear Repulsion	1919.74683403	Eh
Electronic Energy	-3460.79190250	Eh
One Electron Energy	-5929.43908770	Eh
Two Electron Energy	2468.64718519	Eh
Potential Energy	-3076.98942221	Eh
Kinetic Energy	1535.94435374	Eh
Virial Ratio	2.00332090
Dispersion correction	-0.021226334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.78154	3.04956	-0.73198
y	-15.83629	11.81652	-4.01977
z	2.63587	-2.41103	0.22485
μ [Debye]			10.40117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04506847	Eh
Final Single Point Energy	-1541.0662948
CPCM Dielectric	-0.04579656	Eh
Nuclear Repulsion	1919.74683403	Eh
Dispersion correction	-0.021226334	Eh

Report data

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