Imicyafos_CONF388_octanol

Title:	Imicyafos_CONF388_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383054
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_CONF388_octanol
S	2.020049	0.838341	0.220420
P	1.090374	-0.581453	-0.968077
O	0.750965	0.213103	-2.303788
O	1.852384	-1.846790	-1.100647
N	-0.447599	-0.922730	-0.361689
N	-2.403157	-0.653883	0.623395
N	-1.181300	1.247820	-0.201290
N	-2.490251	3.215137	0.480109
C	-0.928135	-2.289059	-0.145765
C	-2.090112	-2.062478	0.813725
C	-1.388791	-0.012754	0.035411
C	-3.475406	-0.046056	1.390549
C	-3.068925	0.309504	2.810551
C	2.846230	-0.257693	1.435632
C	1.795261	0.639725	-3.207348
C	1.907852	-0.953006	2.406382
C	1.188786	0.821247	-4.574018
C	1.066892	-0.008805	3.247862
C	-1.922442	2.243521	0.188903
H	-1.256202	-2.726367	-1.089374
H	-0.158302	-2.923641	0.284286
H	-1.807146	-2.254855	1.852091
H	-2.951151	-2.683209	0.570821
H	-3.851910	0.827562	0.862198
H	-4.294464	-0.765838	1.401598
H	-2.725925	-0.566324	3.362506
H	-2.276081	1.057681	2.830776
H	-3.926079	0.721092	3.344094
H	3.519849	0.416231	1.969052
H	3.467214	-0.970682	0.895579
H	2.593914	-0.104623	-3.236398
H	2.217514	1.576384	-2.839160
H	2.533676	-1.566859	3.060630
H	1.266290	-1.655433	1.868968
H	1.695704	0.648656	3.851478
H	0.427042	0.624924	2.632089
H	0.421679	-0.565126	3.928698
H	1.960266	1.161973	-5.264959
H	0.783383	-0.114527	-4.959392
H	0.395428	1.569105	-4.564769

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	2.071868
S1	C14	1.833196
P2	O4	1.483008
P2	O3	1.590799
P2	N5	1.688057
O3	C15	1.445331
N5	C9	1.464375
N5	C11	1.368060
N6	C12	1.451791
N6	C10	1.455460
N6	C11	1.336305
N7	C19	1.301139
N7	C11	1.299279
N8	C19	1.162431
C9	H21	1.086407
C9	H20	1.090534
C9	C10	1.523860
C10	H22	1.093290
C10	H23	1.088897
C12	C13	1.519229
C12	H24	1.088172
C12	H25	1.090442
C13	H27	1.090312
C13	H28	1.090315
C13	H26	1.090586
C14	H30	1.088867
C14	C16	1.518673
C14	H29	1.092004
C15	C17	1.506170
C15	H32	1.091417
C15	H31	1.092128
C16	C18	1.518821
C16	H33	1.093852
C16	H34	1.092620
C17	H38	1.090264
C17	H39	1.090201
C17	H40	1.090318
C18	H37	1.090564
C18	H35	1.091793
C18	H36	1.090961

Solvation input


CPCM Dielectric	-0.04297741Eh
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	-1541.04601684	Eh
Nuclear Repulsion	1948.81790932	Eh
Electronic Energy	-3489.86392616	Eh
One Electron Energy	-5987.76051124	Eh
Two Electron Energy	2497.89658508	Eh
Potential Energy	-3077.00555866	Eh
Kinetic Energy	1535.95954182	Eh
Virial Ratio	2.00331159
Dispersion correction	-0.022300227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.74882	2.76060	0.01179
y	-7.00894	3.70627	-3.30267
z	11.28400	-10.32369	0.96031
μ [Debye]			8.74244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04601684	Eh
Final Single Point Energy	-1541.06831707
CPCM Dielectric	-0.04297741	Eh
Nuclear Repulsion	1948.81790932	Eh
Dispersion correction	-0.022300227	Eh

Report data

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