Imicyafos_CONF322_octanol

Title:	Imicyafos_CONF322_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383062
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_CONF322_octanol
S	2.167050	0.933800	0.525894
P	1.347329	-0.279323	-0.940746
O	1.178306	0.791481	-2.104293
O	2.109470	-1.510778	-1.263837
N	-0.208387	-0.735094	-0.437443
N	-2.209732	-0.598949	0.483628
N	-1.025500	1.395279	-0.158332
N	-2.464069	3.259256	0.552750
C	-0.665818	-2.122526	-0.353399
C	-1.834024	-1.999643	0.614454
C	-1.195410	0.114421	-0.016130
C	-3.351218	-0.079772	1.214520
C	-3.044334	0.268032	2.661098
C	2.972052	-0.349331	1.562808
C	1.187478	0.406176	-3.497511
C	2.040485	-1.263736	2.338505
C	-0.030012	-0.386127	-3.905238
C	1.101277	-0.550604	3.294425
C	-1.833818	2.333391	0.241649
H	-0.986132	-2.473190	-1.336019
H	0.110559	-2.785400	0.017643
H	-1.536987	-2.221359	1.643688
H	-2.665200	-2.649112	0.345483
H	-3.761323	0.779155	0.686278
H	-4.119867	-0.851951	1.171212
H	-3.959323	0.590639	3.158965
H	-2.655488	-0.591264	3.208648
H	-2.322596	1.080655	2.742673
H	3.584160	0.240227	2.248615
H	3.655889	-0.919755	0.936038
H	2.104367	-0.144443	-3.714283
H	1.230931	1.349482	-4.039187
H	2.682125	-1.947909	2.901725
H	1.474900	-1.895298	1.650790
H	0.420628	0.123843	2.773540
H	0.493066	-1.268552	3.846031
H	1.654168	0.042324	4.025500
H	-0.953738	0.153183	-3.694919
H	0.013831	-0.560615	-4.981304
H	-0.072679	-1.362828	-3.421161

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	1.835659
S1	P2	2.072352
P2	O3	1.590293
P2	O4	1.483822
P2	N5	1.697437
O3	C15	1.445545
N5	C9	1.463309
N5	C11	1.368720
N6	C12	1.451461
N6	C10	1.456096
N6	C11	1.336976
N7	C19	1.301314
N7	C11	1.299880
N8	C19	1.162423
C9	H20	1.091379
C9	C10	1.522020
C9	H21	1.086202
C10	H22	1.093943
C10	H23	1.088581
C12	C13	1.519123
C12	H24	1.088568
C12	H25	1.090393
C13	H28	1.089916
C13	H26	1.090482
C13	H27	1.090597
C14	H29	1.092056
C14	H30	1.088971
C14	C16	1.518440
C15	C17	1.508730
C15	H32	1.088636
C15	H31	1.091264
C16	H34	1.091654
C16	H33	1.094080
C16	C18	1.518042
C17	H39	1.091002
C17	H40	1.090915
C17	H38	1.090119
C18	H36	1.090706
C18	H35	1.090634
C18	H37	1.091661

Solvation input


CPCM Dielectric	-0.04474344Eh
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	-1541.04326479	Eh
Nuclear Repulsion	1966.37196777	Eh
Electronic Energy	-3507.41523256	Eh
One Electron Energy	-6022.68265468	Eh
Two Electron Energy	2515.26742212	Eh
Potential Energy	-3076.98725039	Eh
Kinetic Energy	1535.94398560	Eh
Virial Ratio	2.00331996
Dispersion correction	-0.023599754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.71988	7.17554	-0.54434
y	-13.96560	9.89159	-4.07401
z	10.30891	-9.85146	0.45745
μ [Debye]			10.51184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04326479	Eh
Final Single Point Energy	-1541.06686455
CPCM Dielectric	-0.04474344	Eh
Nuclear Repulsion	1966.37196777	Eh
Dispersion correction	-0.023599754	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License