Imicyafos_CONF530_octanol

Title:	Imicyafos_CONF530_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383037
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_CONF530_octanol
S	1.872483	1.028922	0.197635
P	1.044309	-0.484793	-0.953702
O	0.649548	0.247019	-2.310293
O	1.891310	-1.698100	-1.052164
N	-0.465136	-0.913221	-0.332826
N	-2.431609	-0.747176	0.649792
N	-1.354362	1.204294	-0.257714
N	-2.799363	3.090144	0.379583
C	-0.837646	-2.299965	-0.046010
C	-2.010149	-2.115904	0.909426
C	-1.468106	-0.057703	0.033543
C	-3.596638	-0.206464	1.325343
C	-3.320486	0.234359	2.752523
C	2.884887	0.047201	1.362896
C	1.654998	0.833413	-3.167380
C	2.076924	-0.668788	2.430316
C	1.036610	1.078474	-4.518376
C	2.989889	-1.347982	3.440480
C	-2.162909	2.155355	0.110439
H	-1.134122	-2.807868	-0.964407
H	-0.019042	-2.850068	0.409444
H	-1.709227	-2.232725	1.953815
H	-2.821874	-2.812096	0.704511
H	-4.009466	0.611584	0.738433
H	-4.351878	-0.993376	1.316087
H	-2.948537	-0.588551	3.363830
H	-2.592718	1.045163	2.792966
H	-4.243429	0.593256	3.208891
H	3.544465	0.790228	1.816342
H	3.514644	-0.638367	0.796977
H	2.511827	0.161332	-3.249410
H	1.998782	1.768991	-2.722519
H	1.424536	-1.414447	1.968834
H	1.426241	0.047639	2.936683
H	3.630466	-0.624550	3.948392
H	2.408664	-1.865801	4.204217
H	3.636471	-2.085872	2.962318
H	0.186712	1.758290	-4.452751
H	1.780374	1.536538	-5.170916
H	0.708476	0.149702	-4.985061

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	1.829364
S1	P2	2.074315
P2	O3	1.591139
P2	O4	1.482977
P2	N5	1.687442
O3	C15	1.445471
N5	C9	1.464270
N5	C11	1.368242
N6	C12	1.451217
N6	C10	1.455491
N6	C11	1.335468
N7	C19	1.301461
N7	C11	1.300156
N8	C19	1.162473
C9	H21	1.086354
C9	H20	1.090558
C9	C10	1.523647
C10	H23	1.088839
C10	H22	1.093137
C12	C13	1.519022
C12	H24	1.088160
C12	H25	1.090735
C13	H27	1.090268
C13	H28	1.090368
C13	H26	1.090515
C14	H29	1.092129
C14	C16	1.518167
C14	H30	1.089432
C15	H32	1.091510
C15	C17	1.505871
C15	H31	1.092052
C16	C18	1.521592
C16	H33	1.092970
C16	H34	1.092274
C17	H39	1.090328
C17	H40	1.089993
C17	H38	1.090313
C18	H35	1.091635
C18	H36	1.090529
C18	H37	1.091416

Solvation input


CPCM Dielectric	-0.04275019Eh
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	-1541.04782474	Eh
Nuclear Repulsion	1917.45624821	Eh
Electronic Energy	-3458.50407295	Eh
One Electron Energy	-5925.09343029	Eh
Two Electron Energy	2466.58935734	Eh
Potential Energy	-3077.00073855	Eh
Kinetic Energy	1535.95291381	Eh
Virial Ratio	2.00331710
Dispersion correction	-0.020216722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.51257	-1.23923	0.27334
y	-8.97003	5.79092	-3.17911
z	11.87873	-10.82769	1.05104
μ [Debye]			8.53914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04782474	Eh
Final Single Point Energy	-1541.06804146
CPCM Dielectric	-0.04275019	Eh
Nuclear Repulsion	1917.45624821	Eh
Dispersion correction	-0.020216722	Eh

Report data

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