Imicyafos_CONF539_octanol

Title:	Imicyafos_CONF539_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383035
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_CONF539_octanol
S	2.094127	0.909156	0.496328
P	1.282985	-0.341808	-0.939581
O	1.115096	0.716604	-2.110212
O	2.052437	-1.577204	-1.227200
N	-0.281361	-0.799501	-0.464663
N	-2.226862	-0.645197	0.569157
N	-1.134655	1.327464	-0.269270
N	-2.530592	3.209561	0.479005
C	-0.692846	-2.188141	-0.244540
C	-1.804903	-2.022759	0.780733
C	-1.264051	0.055131	-0.036273
C	-3.373562	-0.112397	1.281399
C	-3.067496	0.288827	2.714075
C	2.995246	-0.323945	1.512753
C	0.461844	0.369163	-3.351205
C	2.122303	-1.210832	2.382481
C	1.463895	-0.094779	-4.378458
C	1.305261	-0.464951	3.421521
C	-1.916285	2.275679	0.160185
H	-1.058763	-2.621202	-1.176489
H	0.123400	-2.800958	0.126546
H	-1.443111	-2.159474	1.804092
H	-2.632424	-2.709442	0.610559
H	-3.789808	0.724333	0.723422
H	-4.136680	-0.891523	1.265837
H	-3.980195	0.639489	3.196739
H	-2.688273	-0.551880	3.296095
H	-2.336428	1.095877	2.763172
H	3.654898	0.289604	2.129753
H	3.631611	-0.912837	0.854049
H	-0.043846	1.277615	-3.675332
H	-0.306109	-0.389979	-3.182494
H	2.795197	-1.912100	2.884861
H	1.471646	-1.825645	1.757002
H	0.706930	-1.158760	4.013298
H	1.948914	0.085369	4.110244
H	0.620541	0.252521	2.968120
H	1.940408	-1.030490	-4.086684
H	0.952348	-0.262098	-5.327153
H	2.238636	0.653805	-4.545447

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	1.834577
S1	P2	2.069951
P2	O4	1.483571
P2	O3	1.587073
P2	N5	1.697707
O3	C15	1.444824
N5	C9	1.464956
N5	C11	1.370983
N6	C12	1.451236
N6	C10	1.456191
N6	C11	1.335668
N7	C19	1.301725
N7	C11	1.299947
N8	C19	1.162392
C9	H21	1.086051
C9	H20	1.090856
C9	C10	1.521580
C10	H23	1.088707
C10	H22	1.094006
C12	C13	1.518953
C12	H24	1.088447
C12	H25	1.090701
C13	H28	1.090046
C13	H26	1.090389
C13	H27	1.090571
C14	H29	1.091912
C14	H30	1.088873
C14	C16	1.518231
C15	C17	1.508177
C15	H31	1.089066
C15	H32	1.092937
C16	H34	1.092050
C16	H33	1.094052
C16	C18	1.517729
C17	H40	1.090177
C17	H39	1.090733
C17	H38	1.089840
C18	H35	1.090675
C18	H37	1.090495
C18	H36	1.091550

Solvation input


CPCM Dielectric	-0.04491565Eh
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	-1541.04562020	Eh
Nuclear Repulsion	1953.40988350	Eh
Electronic Energy	-3494.45550370	Eh
One Electron Energy	-5996.65770401	Eh
Two Electron Energy	2502.20220032	Eh
Potential Energy	-3076.99460934	Eh
Kinetic Energy	1535.94898914	Eh
Virial Ratio	2.00331823
Dispersion correction	-0.022738615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.83165	4.06274	-0.76891
y	-12.58807	8.61173	-3.97634
z	10.67698	-9.91110	0.76588
μ [Debye]			10.47673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.0456202	Eh
Final Single Point Energy	-1541.06835881
CPCM Dielectric	-0.04491565	Eh
Nuclear Repulsion	1953.4098835	Eh
Dispersion correction	-0.022738615	Eh

Report data

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