Imicyafos_CONF28_octanol

Title:	Imicyafos_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383064
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_CONF28_octanol
S	1.427962	0.507963	1.234942
P	0.834180	-0.766890	-0.303430
O	0.909432	0.005244	-1.686217
O	1.568216	-2.054103	-0.350239
N	-0.807884	-1.101230	-0.029905
N	-2.885560	-0.757610	0.623205
N	-1.415406	1.093500	0.149753
N	-2.793995	3.106893	0.465882
C	-1.289022	-2.433488	0.338856
C	-2.793455	-2.198020	0.427950
C	-1.754248	-0.160449	0.252097
C	-4.170224	-0.127255	0.864627
C	-4.979756	0.108895	-0.398050
C	3.146218	-0.082508	1.472361
C	0.908442	1.419429	-1.956765
C	4.108627	0.339055	0.377876
C	2.049675	1.749753	-2.883521
C	5.532023	-0.083831	0.709440
C	-2.196057	2.119365	0.335035
H	-1.031592	-3.172486	-0.414024
H	-0.870998	-2.742566	1.298021
H	-3.245807	-2.727061	1.264879
H	-3.308634	-2.493680	-0.488920
H	-4.713357	-0.786582	1.542305
H	-4.019772	0.802774	1.409452
H	-5.170579	-0.821114	-0.934138
H	-5.944643	0.543134	-0.135385
H	-4.479735	0.799691	-1.076933
H	3.136692	-1.162483	1.613852
H	3.432225	0.364331	2.427141
H	0.992419	1.982424	-1.027787
H	-0.050623	1.661999	-2.413034
H	4.061662	1.422644	0.249834
H	3.809473	-0.105014	-0.574279
H	5.612560	-1.166892	0.815776
H	6.221812	0.221123	-0.078116
H	5.875611	0.368550	1.641297
H	2.002469	2.809147	-3.137390
H	3.016078	1.561488	-2.416274
H	1.995206	1.183969	-3.813434

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	2.084326
S1	C14	1.832328
P2	O3	1.585545
P2	O4	1.482537
P2	N5	1.697932
O3	C15	1.439832
N5	C11	1.363891
N5	C9	1.463690
N6	C11	1.331987
N6	C10	1.456499
N6	C12	1.451204
N7	C11	1.302949
N7	C19	1.302361
N8	C19	1.161836
C9	C10	1.525353
C9	H20	1.085917
C9	H21	1.090995
C10	H22	1.088557
C10	H23	1.092463
C12	H25	1.088312
C12	C13	1.518375
C12	H24	1.090391
C13	H28	1.090001
C13	H27	1.090213
C13	H26	1.090285
C14	H30	1.092277
C14	C16	1.517183
C14	H29	1.089246
C15	H31	1.089502
C15	C17	1.506786
C15	H32	1.089416
C16	C18	1.521454
C16	H34	1.092378
C16	H33	1.092138
C17	H39	1.089816
C17	H38	1.090410
C17	H40	1.089870
C18	H35	1.091245
C18	H36	1.090436
C18	H37	1.091356

Solvation input


CPCM Dielectric	-0.03965983Eh
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	-1541.04530471	Eh
Nuclear Repulsion	1909.70827495	Eh
Electronic Energy	-3450.75357966	Eh
One Electron Energy	-5909.61258611	Eh
Two Electron Energy	2458.85900646	Eh
Potential Energy	-3077.00665656	Eh
Kinetic Energy	1535.96135184	Eh
Virial Ratio	2.00330995
Dispersion correction	-0.020552949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65142	-7.23037	-0.57895
y	-0.64542	-1.58015	-2.22557
z	-4.06588	4.34192	0.27604
μ [Debye]			5.88717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04530471	Eh
Final Single Point Energy	-1541.06585766
CPCM Dielectric	-0.03965983	Eh
Nuclear Repulsion	1909.70827495	Eh
Dispersion correction	-0.020552949	Eh

Report data

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