Imicyafos_CONF613_octanol

Title:	Imicyafos_CONF613_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383022
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_CONF613_octanol
S	2.152431	0.976976	0.424083
P	1.196140	-0.327814	-0.871107
O	0.868337	0.675671	-2.055266
O	1.947941	-1.565172	-1.196975
N	-0.312399	-0.787664	-0.232782
N	-2.189574	-0.615125	0.917528
N	-1.089957	1.353033	0.074967
N	-2.548261	3.225804	0.720852
C	-0.570340	-2.145866	0.250776
C	-2.024119	-2.043052	0.691848
C	-1.248639	0.077191	0.270958
C	-3.434231	-0.102533	1.460031
C	-4.531595	0.065049	0.423676
C	3.411461	-0.139512	1.149505
C	0.101929	0.254504	-3.206626
C	2.879971	-1.160613	2.138903
C	1.015857	-0.102344	-4.351078
C	2.142359	-0.561143	3.322733
C	-1.905512	2.296788	0.447270
H	-0.426825	-2.881540	-0.535111
H	0.085533	-2.387772	1.089150
H	-2.220991	-2.602291	1.604972
H	-2.711886	-2.391334	-0.083177
H	-3.747872	-0.812473	2.225841
H	-3.245198	0.834418	1.980692
H	-4.268793	0.805611	-0.331602
H	-4.754607	-0.875110	-0.081956
H	-5.445639	0.401945	0.913533
H	4.095140	0.552902	1.645402
H	3.968071	-0.612060	0.342095
H	-0.536620	1.100387	-3.458133
H	-0.550921	-0.583182	-2.950553
H	3.746005	-1.725953	2.495721
H	2.244537	-1.883677	1.623002
H	2.763601	0.161982	3.854640
H	1.228934	-0.049462	3.017616
H	1.858738	-1.337617	4.033991
H	0.414633	-0.352250	-5.226182
H	1.663307	0.732631	-4.619765
H	1.638506	-0.965284	-4.114833

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	2.072314
S1	C14	1.832468
P2	O3	1.586401
P2	O4	1.484065
P2	N5	1.701356
O3	C15	1.445819
N5	C9	1.464607
N5	C11	1.370501
N6	C12	1.451286
N6	C10	1.455088
N6	C11	1.335183
N7	C11	1.300525
N7	C19	1.301696
N8	C19	1.162344
C9	H21	1.091585
C9	C10	1.522691
C9	H20	1.086016
C10	H22	1.088716
C10	H23	1.093155
C12	C13	1.518658
C12	H25	1.088439
C12	H24	1.090344
C13	H28	1.090383
C13	H26	1.089927
C13	H27	1.090549
C14	H29	1.092139
C14	H30	1.088590
C14	C16	1.517906
C15	C17	1.507440
C15	H31	1.089274
C15	H32	1.092476
C16	H34	1.092132
C16	H33	1.094049
C16	C18	1.518186
C17	H39	1.090214
C17	H38	1.090748
C17	H40	1.090032
C18	H37	1.090523
C18	H35	1.091685
C18	H36	1.090532

Solvation input


CPCM Dielectric	-0.04450201Eh
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	-1541.04661298	Eh
Nuclear Repulsion	1935.69450681	Eh
Electronic Energy	-3476.74111979	Eh
One Electron Energy	-5961.38160669	Eh
Two Electron Energy	2484.64048691	Eh
Potential Energy	-3077.00014350	Eh
Kinetic Energy	1535.95353052	Eh
Virial Ratio	2.00331591
Dispersion correction	-0.021428913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.73844	4.99704	-0.74140
y	-13.28941	9.32203	-3.96738
z	4.55981	-4.06763	0.49218
μ [Debye]			10.33485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04661298	Eh
Final Single Point Energy	-1541.06804189
CPCM Dielectric	-0.04450201	Eh
Nuclear Repulsion	1935.69450681	Eh
Dispersion correction	-0.021428913	Eh

Report data

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