Imicyafos_CONF573_octanol

Title:	Imicyafos_CONF573_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383030
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_CONF573_octanol
S	1.497553	0.525170	1.476519
P	0.949810	-0.441951	-0.273815
O	0.992418	0.730050	-1.346506
O	1.732750	-1.659377	-0.600577
N	-0.683003	-0.874086	-0.117824
N	-2.793813	-0.734702	0.507120
N	-1.401188	1.229541	0.448954
N	-2.892109	3.086564	1.066080
C	-1.118080	-2.267694	0.000127
C	-2.632119	-2.106798	0.046741
C	-1.679312	-0.032959	0.300086
C	-4.117285	-0.209585	0.790120
C	-4.863890	0.253824	-0.448076
C	3.204974	-0.117816	1.654266
C	0.691876	0.469077	-2.737617
C	4.201801	0.509206	0.696970
C	1.909124	0.765969	-3.573985
C	5.609792	-0.009390	0.950294
C	-2.241603	2.166345	0.782850
H	-0.791727	-2.860062	-0.849550
H	-0.731354	-2.715657	0.916975
H	-3.101922	-2.801434	0.741047
H	-3.087751	-2.238232	-0.938125
H	-4.666151	-1.013081	1.281733
H	-4.041884	0.592143	1.522021
H	-4.974767	-0.551281	-1.175203
H	-5.863565	0.586660	-0.167167
H	-4.362135	1.089330	-0.936483
H	3.187492	-1.203893	1.574187
H	3.459776	0.122725	2.688270
H	-0.143049	1.118876	-3.000074
H	0.365813	-0.563474	-2.883227
H	4.177328	1.595051	0.810263
H	3.915554	0.295597	-0.335397
H	5.940053	0.209240	1.967446
H	5.670099	-1.089600	0.806251
H	6.322362	0.453531	0.266778
H	1.666868	0.629398	-4.628085
H	2.244098	1.794829	-3.439843
H	2.732580	0.095579	-3.327083

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	1.833115
S1	P2	2.073407
P2	O4	1.483878
P2	O3	1.589361
P2	N5	1.696217
O3	C15	1.446935
N5	C9	1.464701
N5	C11	1.369224
N6	C12	1.451694
N6	C10	1.456276
N6	C11	1.333199
N7	C11	1.301315
N7	C19	1.302070
N8	C19	1.161973
C9	C10	1.523278
C9	H20	1.085982
C9	H21	1.091255
C10	H22	1.088712
C10	H23	1.093086
C12	H25	1.088178
C12	C13	1.518320
C12	H24	1.090203
C13	H28	1.090124
C13	H27	1.090431
C13	H26	1.090505
C14	H30	1.091764
C14	H29	1.089166
C14	C16	1.517642
C15	H32	1.092557
C15	C17	1.506436
C15	H31	1.090056
C16	H34	1.092405
C16	H33	1.092014
C16	C18	1.521694
C17	H39	1.090300
C17	H38	1.090168
C17	H40	1.090167
C18	H35	1.091545
C18	H36	1.091439
C18	H37	1.090526

Solvation input


CPCM Dielectric	-0.04356531Eh
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	-1541.04774609	Eh
Nuclear Repulsion	1900.07132042	Eh
Electronic Energy	-3441.11906650	Eh
One Electron Energy	-5890.55134868	Eh
Two Electron Energy	2449.43228218	Eh
Potential Energy	-3077.00790264	Eh
Kinetic Energy	1535.96015655	Eh
Virial Ratio	2.00331232
Dispersion correction	-0.019822039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.05434	-6.63841	-0.58407
y	-6.46165	2.97087	-3.49078
z	-8.77484	7.72104	-1.05380
μ [Debye]			9.38649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04774609	Eh
Final Single Point Energy	-1541.06756812
CPCM Dielectric	-0.04356531	Eh
Nuclear Repulsion	1900.07132042	Eh
Dispersion correction	-0.019822039	Eh

Report data

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