Imicyafos_CONF316_octanol

Title:	Imicyafos_CONF316_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383063
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_CONF316_octanol
S	1.605856	0.430710	1.046139
P	0.866794	-0.885550	-0.389511
O	0.779462	-0.074201	-1.755614
O	1.569224	-2.191926	-0.421643
N	-0.775985	-1.133538	-0.081299
N	-2.823599	-0.704003	0.611974
N	-1.281781	1.089353	0.149730
N	-2.577808	3.143426	0.546090
C	-1.320486	-2.448762	0.260563
C	-2.809343	-2.139163	0.364888
C	-1.671016	-0.149934	0.234115
C	-4.068811	-0.019509	0.906971
C	-4.883763	0.327331	-0.326618
C	3.088124	-0.478225	1.629108
C	1.901887	0.652523	-2.297042
C	4.301462	-0.370241	0.724087
C	1.619877	2.132587	-2.281246
C	4.793517	1.051341	0.513378
C	-2.018853	2.138461	0.378723
H	-1.104490	-3.181664	-0.511384
H	-0.913764	-2.800933	1.209712
H	-3.286744	-2.674097	1.184081
H	-3.340832	-2.374510	-0.560582
H	-4.637182	-0.686189	1.556225
H	-3.862044	0.869525	1.499776
H	-5.126057	-0.561198	-0.910603
H	-5.823317	0.789897	-0.023004
H	-4.362256	1.031729	-0.974615
H	2.815915	-1.514970	1.818264
H	3.293605	-0.021215	2.599903
H	2.038634	0.286765	-3.314603
H	2.818417	0.425301	-1.747394
H	4.091468	-0.847204	-0.235701
H	5.094111	-0.964395	1.188620
H	5.688222	1.063722	-0.109983
H	4.044063	1.673904	0.021627
H	5.046814	1.528662	1.462272
H	2.453851	2.660710	-2.745191
H	0.717574	2.374229	-2.843723
H	1.507099	2.509256	-1.264638

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	1.833885
S1	P2	2.083229
P2	O3	1.591274
P2	O4	1.483597
P2	N5	1.689738
O3	C15	1.442605
N5	C11	1.366764
N5	C9	1.463955
N6	C11	1.333498
N6	C10	1.456344
N6	C12	1.451244
N7	C11	1.301713
N7	C19	1.302436
N8	C19	1.162066
C9	C10	1.524280
C9	H20	1.086141
C9	H21	1.091023
C10	H22	1.088643
C10	H23	1.092869
C12	H25	1.088371
C12	C13	1.518613
C12	H24	1.090430
C13	H28	1.089975
C13	H27	1.090372
C13	H26	1.090518
C14	C16	1.517535
C14	H30	1.092485
C14	H29	1.088447
C15	H32	1.092598
C15	C17	1.506774
C15	H31	1.089912
C16	H34	1.094122
C16	H33	1.092147
C16	C18	1.519017
C17	H40	1.089996
C17	H38	1.090721
C17	H39	1.090377
C18	H35	1.090518
C18	H37	1.091968
C18	H36	1.091368

Solvation input


CPCM Dielectric	-0.04129297Eh
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	-1541.04600115	Eh
Nuclear Repulsion	1923.42475629	Eh
Electronic Energy	-3464.47075745	Eh
One Electron Energy	-5937.33377760	Eh
Two Electron Energy	2472.86302015	Eh
Potential Energy	-3077.00653671	Eh
Kinetic Energy	1535.96053556	Eh
Virial Ratio	2.00331094
Dispersion correction	-0.021090110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.52361	-5.62574	-0.10213
y	0.88962	-3.71859	-2.82897
z	-2.38903	2.57825	0.18922
μ [Debye]			7.21140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04600115	Eh
Final Single Point Energy	-1541.06709126
CPCM Dielectric	-0.04129297	Eh
Nuclear Repulsion	1923.42475629	Eh
Dispersion correction	-0.021090110	Eh

Report data

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