Imicyafos_CONF695_octanol

Title:	Imicyafos_CONF695_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383015
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_CONF695_octanol
S	2.096669	1.110869	0.581180
P	1.277472	-0.174273	-0.821751
O	0.940191	0.868144	-1.971390
O	2.121138	-1.341036	-1.179751
N	-0.220128	-0.762787	-0.271541
N	-2.120184	-0.770528	0.854039
N	-1.108772	1.305611	0.172968
N	-2.684576	3.053572	0.888782
C	-0.415119	-2.165210	0.103435
C	-1.878993	-2.167779	0.525229
C	-1.206427	0.012694	0.277472
C	-3.397890	-0.356762	1.404392
C	-4.484577	-0.176193	0.359070
C	3.475786	0.080042	1.202437
C	0.118495	0.493402	-3.099935
C	3.053117	-1.016569	2.161927
C	0.363770	1.481886	-4.209467
C	4.263895	-1.767492	2.696440
C	-1.982467	2.180574	0.580300
H	-0.224338	-2.830792	-0.733322
H	0.241359	-2.438494	0.931588
H	-2.060936	-2.803614	1.390040
H	-2.536826	-2.489627	-0.286250
H	-3.688058	-1.128456	2.117753
H	-3.263119	0.553149	1.986204
H	-4.659810	-1.094744	-0.201923
H	-5.419752	0.094692	0.849988
H	-4.240619	0.616087	-0.348644
H	4.121926	0.802206	1.706070
H	4.037828	-0.312791	0.355921
H	-0.928430	0.507815	-2.792724
H	0.366113	-0.519688	-3.424660
H	2.383015	-1.715933	1.656674
H	2.487504	-0.580519	2.988222
H	4.941164	-1.101661	3.234344
H	3.961468	-2.556260	3.386174
H	4.830634	-2.235264	1.889540
H	-0.260534	1.219765	-5.064101
H	0.105281	2.496595	-3.905783
H	1.403313	1.468379	-4.537286

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	2.071446
S1	C14	1.830445
P2	O3	1.588100
P2	O4	1.483668
P2	N5	1.700554
O3	C15	1.445417
N5	C9	1.464725
N5	C11	1.369515
N6	C10	1.455541
N6	C12	1.451421
N6	C11	1.334473
N7	C11	1.300804
N7	C19	1.301854
N8	C19	1.162000
C9	C10	1.523432
C9	H20	1.086075
C9	H21	1.091552
C10	H22	1.088709
C10	H23	1.093082
C12	C13	1.518615
C12	H24	1.090226
C12	H25	1.088396
C13	H27	1.090381
C13	H28	1.089992
C13	H26	1.090484
C14	H30	1.089403
C14	H29	1.092092
C14	C16	1.517177
C15	H32	1.092297
C15	C17	1.506095
C15	H31	1.091164
C16	C18	1.521701
C16	H34	1.092163
C16	H33	1.092441
C17	H39	1.090264
C17	H40	1.090091
C17	H38	1.090350
C18	H35	1.091497
C18	H36	1.090573
C18	H37	1.091371

Solvation input


CPCM Dielectric	-0.04418656Eh
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	-1541.04788803	Eh
Nuclear Repulsion	1912.23722081	Eh
Electronic Energy	-3453.28510884	Eh
One Electron Energy	-5914.49140964	Eh
Two Electron Energy	2461.20630080	Eh
Potential Energy	-3077.00258276	Eh
Kinetic Energy	1535.95469474	Eh
Virial Ratio	2.00331598
Dispersion correction	-0.020303629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.56019	1.91292	-0.64727
y	-13.49499	9.57139	-3.92359
z	2.35797	-2.16212	0.19584
μ [Debye]			10.12003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04788803	Eh
Final Single Point Energy	-1541.06819166
CPCM Dielectric	-0.04418656	Eh
Nuclear Repulsion	1912.23722081	Eh
Dispersion correction	-0.020303629	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License