Imicyafos_CONF604_octanol

Title:	Imicyafos_CONF604_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383026
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_CONF604_octanol
S	1.554899	0.456282	1.520875
P	0.986264	-0.528159	-0.212564
O	1.062138	0.622808	-1.308419
O	1.736963	-1.771849	-0.515117
N	-0.658427	-0.910434	-0.049137
N	-2.778809	-0.695060	0.520852
N	-1.334418	1.229622	0.423574
N	-2.785291	3.156237	0.906595
C	-1.131878	-2.287395	0.108108
C	-2.642141	-2.087605	0.118245
C	-1.641051	-0.029866	0.315311
C	-4.097038	-0.121424	0.723661
C	-4.783682	0.287095	-0.567554
C	3.256682	-0.204152	1.688382
C	0.739004	0.346223	-2.689308
C	4.245243	0.379842	0.696435
C	0.565234	1.664834	-3.395688
C	5.648683	-0.156416	0.935445
C	-2.154956	2.205082	0.688426
H	-0.804711	-2.917921	-0.713362
H	-0.774074	-2.712191	1.047596
H	-3.142458	-2.742850	0.829409
H	-3.081974	-2.247037	-0.869656
H	-4.686387	-0.879559	1.240110
H	-4.025393	0.720342	1.409647
H	-4.893902	-0.557287	-1.248618
H	-5.781733	0.666093	-0.345914
H	-4.237944	1.075815	-1.085773
H	3.223974	-1.292026	1.642243
H	3.532851	0.064206	2.710143
H	-0.176299	-0.247668	-2.751182
H	1.549657	-0.234797	-3.132432
H	4.240370	1.468693	0.779300
H	3.935874	0.142542	-0.323778
H	6.005064	0.084085	1.938740
H	5.685918	-1.241102	0.820801
H	6.354613	0.273271	0.223989
H	1.471871	2.268428	-3.344705
H	0.343870	1.483773	-4.447799
H	-0.260054	2.237575	-2.971840

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	1.833111
S1	P2	2.072988
P2	O4	1.483864
P2	O3	1.591031
P2	N5	1.696423
O3	C15	1.444912
N5	C9	1.464549
N5	C11	1.368858
N6	C12	1.451867
N6	C10	1.456006
N6	C11	1.333875
N7	C11	1.300790
N7	C19	1.301903
N8	C19	1.161730
C9	C10	1.523454
C9	H20	1.086008
C9	H21	1.091381
C10	H22	1.088769
C10	H23	1.093078
C12	H25	1.088246
C12	C13	1.518422
C12	H24	1.090330
C13	H28	1.090165
C13	H27	1.090353
C13	H26	1.090402
C14	H30	1.091916
C14	H29	1.089343
C14	C16	1.517320
C15	H31	1.092847
C15	C17	1.505956
C15	H32	1.091376
C16	H34	1.092179
C16	H33	1.092010
C16	C18	1.521296
C17	H39	1.090286
C17	H38	1.090374
C17	H40	1.090312
C18	H35	1.091535
C18	H36	1.091363
C18	H37	1.090476

Solvation input


CPCM Dielectric	-0.04358821Eh
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	-1541.04812568	Eh
Nuclear Repulsion	1902.59227193	Eh
Electronic Energy	-3443.64039761	Eh
One Electron Energy	-5895.54563552	Eh
Two Electron Energy	2451.90523791	Eh
Potential Energy	-3077.00734343	Eh
Kinetic Energy	1535.95921775	Eh
Virial Ratio	2.00331318
Dispersion correction	-0.019827765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.28359	-4.00487	-0.72128
y	-4.72313	1.28727	-3.43585
z	-8.73856	7.83047	-0.90809
μ [Debye]			9.21729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04812568	Eh
Final Single Point Energy	-1541.06795344
CPCM Dielectric	-0.04358821	Eh
Nuclear Repulsion	1902.59227193	Eh
Dispersion correction	-0.019827765	Eh

Report data

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