Imicyafos_CONF250_octanol

Title:	Imicyafos_CONF250_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383067
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_CONF250_octanol
S	1.881507	0.922384	0.213312
P	1.039120	-0.661253	-0.837968
O	0.661370	-0.055801	-2.256736
O	1.851846	-1.902095	-0.827225
N	-0.493525	-0.990300	-0.207404
N	-2.521562	-0.681546	0.598482
N	-1.278494	1.163877	-0.323994
N	-2.669369	3.146119	0.108872
C	-0.944075	-2.338724	0.137434
C	-2.185136	-2.047383	0.973702
C	-1.480677	-0.073863	0.024444
C	-3.712181	-0.052227	1.139706
C	-3.536385	0.472699	2.554295
C	3.231606	0.109983	1.153738
C	1.565909	0.710285	-3.079597
C	2.849596	-0.256839	2.576022
C	1.068402	2.127192	-3.205530
C	1.797343	-1.345546	2.689205
C	-2.063053	2.170328	-0.065315
H	-1.183548	-2.900590	-0.766111
H	-0.189324	-2.882262	0.698852
H	-1.981396	-2.110818	2.045682
H	-3.007268	-2.721907	0.739854
H	-4.041019	0.739876	0.469722
H	-4.497313	-0.808936	1.116546
H	-4.473372	0.910298	2.899704
H	-3.268099	-0.323615	3.249306
H	-2.769932	1.245921	2.608354
H	4.032946	0.849997	1.153384
H	3.590203	-0.750837	0.591417
H	1.589431	0.213377	-4.049373
H	2.579669	0.684468	-2.673663
H	2.520706	0.639120	3.107959
H	3.768166	-0.584784	3.071829
H	0.837000	-1.022399	2.284972
H	2.099916	-2.251617	2.162271
H	1.630496	-1.611473	3.733483
H	1.085420	2.649291	-2.248519
H	1.712789	2.673526	-3.895388
H	0.052651	2.159886	-3.600557

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	1.834983
S1	P2	2.079113
P2	O3	1.588134
P2	O4	1.483350
P2	N5	1.689640
O3	C15	1.442976
N5	C11	1.366777
N5	C9	1.462927
N6	C11	1.335006
N6	C10	1.455845
N6	C12	1.451392
N7	C11	1.301648
N7	C19	1.302072
N8	C19	1.161950
C9	H21	1.086404
C9	H20	1.090612
C9	C10	1.524617
C10	H23	1.088838
C10	H22	1.093012
C12	H24	1.088320
C12	C13	1.519050
C12	H25	1.090677
C13	H28	1.090066
C13	H26	1.090296
C13	H27	1.090474
C14	H29	1.090764
C14	H30	1.088948
C14	C16	1.517690
C15	H32	1.092318
C15	H31	1.089925
C15	C17	1.506983
C16	H34	1.094140
C16	C18	1.518331
C16	H33	1.092643
C17	H39	1.090697
C17	H38	1.090297
C17	H40	1.090351
C18	H35	1.090911
C18	H37	1.090446
C18	H36	1.090951

Solvation input


CPCM Dielectric	-0.04088875Eh
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	-1541.04557246	Eh
Nuclear Repulsion	1946.37580847	Eh
Electronic Energy	-3487.42138094	Eh
One Electron Energy	-5983.17209576	Eh
Two Electron Energy	2495.75071482	Eh
Potential Energy	-3076.99917779	Eh
Kinetic Energy	1535.95360532	Eh
Virial Ratio	2.00331518
Dispersion correction	-0.021876585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55080	0.74157	0.19078
y	-4.52872	1.71327	-2.81545
z	12.26350	-11.14719	1.11631
μ [Debye]			7.71356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04557246	Eh
Final Single Point Energy	-1541.06744905
CPCM Dielectric	-0.04088875	Eh
Nuclear Repulsion	1946.37580847	Eh
Dispersion correction	-0.021876585	Eh

Report data

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