Imicyafos_CONF108_octanol

Title:	Imicyafos_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383083
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_CONF108_octanol
S	1.757190	0.978890	0.359861
P	0.938587	-0.590418	-0.740495
O	0.500057	-0.010268	-2.149703
O	1.795462	-1.799069	-0.799810
N	-0.549464	-1.016982	-0.047668
N	-2.471119	-0.711337	0.989532
N	-1.357666	1.122989	-0.111087
N	-2.825144	3.066642	0.240426
C	-0.780712	-2.279552	0.651884
C	-2.255696	-2.152375	1.016581
C	-1.516968	-0.111113	0.276685
C	-3.757885	-0.151825	1.363104
C	-4.781134	-0.168391	0.241366
C	3.300156	0.203406	0.970480
C	0.724859	1.306144	-2.688654
C	3.097481	-0.667615	2.195489
C	-0.244732	1.516602	-3.821534
C	4.425869	-1.188099	2.723672
C	-2.177493	2.110427	0.111339
H	-0.585942	-3.133406	0.009436
H	-0.149212	-2.351059	1.539650
H	-2.475604	-2.554596	2.003893
H	-2.899976	-2.649442	0.286860
H	-4.115253	-0.743093	2.206543
H	-3.616519	0.857754	1.744653
H	-4.966510	-1.180510	-0.119855
H	-5.727268	0.231733	0.606620
H	-4.467542	0.443812	-0.604359
H	3.935456	1.059791	1.206781
H	3.782729	-0.336383	0.157147
H	1.758292	1.373339	-3.032649
H	0.572745	2.059187	-1.916102
H	2.444183	-1.507169	1.948739
H	2.589859	-0.090241	2.971391
H	5.090901	-0.370573	3.008298
H	4.276119	-1.811102	3.606202
H	4.944096	-1.793413	1.977924
H	-0.084816	2.507945	-4.246421
H	-0.106546	0.784928	-4.617829
H	-1.276710	1.465363	-3.472932

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	1.831659
S1	P2	2.084136
P2	O4	1.482764
P2	O3	1.585796
P2	N5	1.695955
O3	C15	1.440120
N5	C9	1.461825
N5	C11	1.364503
N6	C12	1.452025
N6	C10	1.457302
N6	C11	1.333726
N7	C19	1.302545
N7	C11	1.303362
N8	C19	1.162094
C9	H21	1.091803
C9	C10	1.524715
C9	H20	1.086159
C10	H22	1.088543
C10	H23	1.093007
C12	H25	1.088491
C12	H24	1.090275
C12	C13	1.518423
C13	H26	1.090518
C13	H27	1.090266
C13	H28	1.090130
C14	H29	1.092172
C14	H30	1.088926
C14	C16	1.516708
C15	H31	1.091252
C15	H32	1.089518
C15	C17	1.505927
C16	H34	1.092275
C16	C18	1.521347
C16	H33	1.092032
C17	H40	1.090471
C17	H38	1.090350
C17	H39	1.090196
C18	H37	1.091377
C18	H35	1.091617
C18	H36	1.090604

Solvation input


CPCM Dielectric	-0.03971500Eh
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	-1541.04522778	Eh
Nuclear Repulsion	1914.30120018	Eh
Electronic Energy	-3455.34642796	Eh
One Electron Energy	-5918.86613140	Eh
Two Electron Energy	2463.51970344	Eh
Potential Energy	-3077.00153010	Eh
Kinetic Energy	1535.95630232	Eh
Virial Ratio	2.00331320
Dispersion correction	-0.020151617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20527	0.03071	-0.17457
y	-6.26659	3.77940	-2.48719
z	5.66090	-4.47681	1.18409
μ [Debye]			7.01585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04522778	Eh
Final Single Point Energy	-1541.0653794
CPCM Dielectric	-0.039715	Eh
Nuclear Repulsion	1914.30120018	Eh
Dispersion correction	-0.020151617	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License