Imicyafos_CONF197_octanol

Title:	Imicyafos_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383076
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_CONF197_octanol
S	1.584816	-0.173478	1.611795
P	1.008948	-0.748015	-0.292130
O	1.286862	0.539182	-1.187581
O	1.610926	-2.011874	-0.783904
N	-0.673469	-0.941128	-0.190430
N	-2.765809	-0.570564	0.405646
N	-1.152539	1.213011	0.452857
N	-2.428531	3.224482	1.064395
C	-1.281317	-2.274338	-0.141056
C	-2.764121	-1.930530	-0.112158
C	-1.569861	-0.001282	0.247780
C	-4.018686	0.105902	0.688040
C	-4.673862	0.711904	-0.540063
C	3.335473	-0.723397	1.589631
C	1.419234	0.443395	-2.625079
C	4.263958	0.112569	0.727156
C	0.106342	0.203943	-3.328274
C	4.300616	1.584878	1.096638
C	-1.885103	2.236818	0.782950
H	-1.012201	-2.868925	-1.008795
H	-0.972666	-2.803111	0.762813
H	-3.329990	-2.591300	0.542132
H	-3.210898	-1.962666	-1.108987
H	-4.675817	-0.641389	1.133419
H	-3.859341	0.859560	1.456468
H	-4.870239	-0.041687	-1.302850
H	-5.629193	1.156908	-0.260833
H	-4.061260	1.495923	-0.984063
H	3.366076	-1.776071	1.312051
H	3.627934	-0.660105	2.639764
H	2.144163	-0.333476	-2.873655
H	1.844969	1.400361	-2.922198
H	4.009398	-0.007682	-0.328375
H	5.262504	-0.319152	0.842939
H	5.053415	2.112023	0.509919
H	3.342664	2.072252	0.913602
H	4.548300	1.723181	2.150783
H	-0.317598	-0.774054	-3.098100
H	-0.627224	0.972595	-3.085855
H	0.278690	0.237854	-4.405013

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	1.835130
S1	P2	2.070422
P2	O4	1.483765
P2	O3	1.592465
P2	N5	1.696515
O3	C15	1.446754
N5	C11	1.370714
N5	C9	1.466072
N6	C11	1.333902
N6	C10	1.455208
N6	C12	1.451569
N7	C11	1.300278
N7	C19	1.301458
N8	C19	1.161897
C9	C10	1.522415
C9	H20	1.085785
C9	H21	1.091717
C10	H22	1.088540
C10	H23	1.092845
C12	H25	1.088059
C12	C13	1.518134
C12	H24	1.090242
C13	H28	1.089543
C13	H27	1.090255
C13	H26	1.090095
C14	C16	1.518152
C14	H29	1.089087
C14	H30	1.091933
C15	H32	1.088721
C15	C17	1.508478
C15	H31	1.091256
C16	C18	1.518405
C16	H34	1.094021
C16	H33	1.092432
C17	H38	1.090497
C17	H40	1.090972
C17	H39	1.089822
C18	H37	1.091649
C18	H36	1.090279
C18	H35	1.090334

Solvation input


CPCM Dielectric	-0.04331706Eh
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	-1541.04551460	Eh
Nuclear Repulsion	1927.96198962	Eh
Electronic Energy	-3469.00750421	Eh
One Electron Energy	-5946.39476625	Eh
Two Electron Energy	2477.38726203	Eh
Potential Energy	-3077.00171778	Eh
Kinetic Energy	1535.95620319	Eh
Virial Ratio	2.00331345
Dispersion correction	-0.021132212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05021	-0.68887	-0.63866
y	-1.38923	-1.81223	-3.20146
z	-8.77558	7.60427	-1.17130
μ [Debye]			8.81574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.0455146	Eh
Final Single Point Energy	-1541.06664681
CPCM Dielectric	-0.04331706	Eh
Nuclear Repulsion	1927.96198962	Eh
Dispersion correction	-0.021132212	Eh

Report data

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