Imicyafos_CONF562_octanol

Title:	Imicyafos_CONF562_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383032
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_CONF562_octanol
S	1.530025	0.447400	1.209029
P	0.847044	-0.783211	-0.328595
O	0.760526	0.110112	-1.644537
O	1.585747	-2.065355	-0.434428
N	-0.794908	-1.080583	-0.066644
N	-2.869371	-0.727391	0.587637
N	-1.337810	1.111650	0.306639
N	-2.658404	3.129798	0.791981
C	-1.330532	-2.424094	0.159673
C	-2.826722	-2.140272	0.236600
C	-1.713132	-0.133950	0.289664
C	-4.133439	-0.072735	0.868899
C	-4.880747	0.374697	-0.374883
C	3.074945	-0.427451	1.669531
C	1.917453	0.759084	-2.203725
C	4.248795	-0.172819	0.742091
C	1.467560	1.590580	-3.376284
C	4.687239	1.279691	0.686743
C	-2.090267	2.139635	0.575223
H	-1.079833	-3.095773	-0.656436
H	-0.948940	-2.839890	1.093260
H	-3.322989	-2.740371	0.997348
H	-3.324188	-2.312696	-0.721256
H	-4.732645	-0.791147	1.428860
H	-3.964066	0.764569	1.543494
H	-5.090331	-0.462974	-1.040978
H	-5.835574	0.815327	-0.086462
H	-4.326077	1.126987	-0.935762
H	2.861098	-1.489829	1.769003
H	3.289392	-0.050925	2.672112
H	2.641636	0.003952	-2.516288
H	2.387099	1.387572	-1.442956
H	4.017090	-0.539556	-0.260268
H	5.077422	-0.789000	1.103560
H	3.899288	1.929879	0.303183
H	4.964132	1.647263	1.676656
H	5.554475	1.399917	0.036837
H	1.008882	0.977286	-4.152390
H	0.757217	2.359254	-3.071187
H	2.333267	2.089143	-3.812910

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	C14	1.834177
S1	P2	2.084503
P2	O3	1.592864
P2	O4	1.483501
P2	N5	1.689099
O3	C15	1.439561
N5	C11	1.366091
N5	C9	1.463945
N6	C11	1.333360
N6	C10	1.456461
N6	C12	1.451052
N7	C11	1.301028
N7	C19	1.301953
N8	C19	1.161975
C9	C10	1.524814
C9	H20	1.086295
C9	H21	1.090909
C10	H22	1.088640
C10	H23	1.093019
C12	H25	1.088505
C12	C13	1.518439
C12	H24	1.090284
C13	H28	1.090039
C13	H27	1.090429
C13	H26	1.090551
C14	C16	1.517533
C14	H30	1.092212
C14	H29	1.088243
C15	H32	1.092856
C15	C17	1.506215
C15	H31	1.091953
C16	H34	1.094057
C16	H33	1.092203
C16	C18	1.518250
C17	H38	1.090347
C17	H40	1.090255
C17	H39	1.090198
C18	H36	1.091653
C18	H35	1.091206
C18	H37	1.090381

Solvation input


CPCM Dielectric	-0.04143220Eh
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	-1541.04690505	Eh
Nuclear Repulsion	1911.55116648	Eh
Electronic Energy	-3452.59807154	Eh
One Electron Energy	-5913.57087512	Eh
Two Electron Energy	2460.97280358	Eh
Potential Energy	-3077.01497696	Eh
Kinetic Energy	1535.96807190	Eh
Virial Ratio	2.00330660
Dispersion correction	-0.020202302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.42333	-5.51272	-0.08939
y	0.00224	-2.94337	-2.94113
z	-5.65598	5.44622	-0.20976
μ [Debye]			7.49819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04690505	Eh
Final Single Point Energy	-1541.06710736
CPCM Dielectric	-0.0414322	Eh
Nuclear Repulsion	1911.55116648	Eh
Dispersion correction	-0.020202302	Eh

Report data

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