Imicyafos_CONF563_octanol

Title:	Imicyafos_CONF563_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383031
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_CONF563_octanol
S	2.077422	1.145728	0.451190
P	1.286299	-0.143196	-0.960996
O	1.062476	0.917000	-2.120907
O	2.107589	-1.342231	-1.259903
N	-0.246661	-0.673990	-0.463270
N	-2.201166	-0.640636	0.563434
N	-1.164550	1.409519	-0.151422
N	-2.647439	3.194488	0.665901
C	-0.605409	-2.087140	-0.323110
C	-1.756738	-2.022383	0.672219
C	-1.255454	0.122504	0.010840
C	-3.359274	-0.187427	1.311267
C	-3.055508	0.141523	2.762598
C	3.006248	-0.037161	1.493923
C	0.198611	0.701098	-3.255356
C	2.139689	-0.934377	2.358504
C	0.704091	-0.372145	-4.188539
C	2.989686	-1.783239	3.292437
C	-1.988901	2.304716	0.311197
H	-0.921112	-2.490672	-1.285817
H	0.225641	-2.680358	0.047435
H	-1.432029	-2.240792	1.692941
H	-2.563828	-2.705945	0.413568
H	-3.809557	0.664398	0.805325
H	-4.095173	-0.990470	1.256596
H	-2.641828	-0.717615	3.291775
H	-2.352596	0.969628	2.854089
H	-3.975417	0.430779	3.271509
H	3.625547	0.610953	2.118009
H	3.682289	-0.612030	0.861293
H	0.167494	1.665593	-3.759723
H	-0.812940	0.478310	-2.911015
H	1.535468	-1.589604	1.727048
H	1.442577	-0.323875	2.936746
H	2.363974	-2.434965	3.903107
H	3.681422	-2.418697	2.736857
H	3.579243	-1.163582	3.970204
H	0.637167	-1.369124	-3.753237
H	0.091027	-0.366526	-5.090697
H	1.736643	-0.189921	-4.487190

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	2.069171
S1	C14	1.830092
P2	O3	1.587295
P2	O4	1.483761
P2	N5	1.696891
O3	C15	1.442169
N5	C9	1.464697
N5	C11	1.369980
N6	C12	1.451160
N6	C10	1.455533
N6	C11	1.334958
N7	C19	1.301902
N7	C11	1.300385
N8	C19	1.162403
C9	H20	1.090555
C9	C10	1.523296
C9	H21	1.086211
C10	H22	1.093166
C10	H23	1.088830
C12	C13	1.518830
C12	H24	1.088273
C12	H25	1.090603
C13	H27	1.090052
C13	H28	1.090363
C13	H26	1.090540
C14	H30	1.089829
C14	H29	1.092276
C14	C16	1.517703
C15	H31	1.088855
C15	C17	1.509368
C15	H32	1.091531
C16	C18	1.521609
C16	H33	1.092310
C16	H34	1.092264
C17	H40	1.090212
C17	H38	1.089924
C17	H39	1.090765
C18	H37	1.091293
C18	H35	1.090495
C18	H36	1.091318

Solvation input


CPCM Dielectric	-0.04529494Eh
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	-1541.04626662	Eh
Nuclear Repulsion	1939.31191250	Eh
Electronic Energy	-3480.35817912	Eh
One Electron Energy	-5968.40021206	Eh
Two Electron Energy	2488.04203294	Eh
Potential Energy	-3076.99590210	Eh
Kinetic Energy	1535.94963548	Eh
Virial Ratio	2.00331823
Dispersion correction	-0.021775901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.13554	2.27922	-0.85632
y	-16.53875	12.59297	-3.94577
z	10.53815	-9.94487	0.59328
μ [Debye]			10.37302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04626662	Eh
Final Single Point Energy	-1541.06804253
CPCM Dielectric	-0.04529494	Eh
Nuclear Repulsion	1939.3119125	Eh
Dispersion correction	-0.021775901	Eh

Report data

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