Azinphos-ethyl_CONF184_water

Title:	Azinphos-ethyl_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387436
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF184_water
S	1.658279	1.486919	-1.057561
S	3.636767	-0.514508	0.569933
P	1.872752	-0.398217	-0.184463
O	1.440362	-1.467104	-1.285421
O	0.626787	-0.608388	0.792818
O	-1.138485	2.768602	0.020078
N	-1.026819	0.869801	-1.208633
N	-1.401688	-0.384775	-1.524607
N	-2.276079	-0.975126	-0.865805
C	0.083684	1.354029	-1.986544
C	-2.528314	0.931878	0.612557
C	-1.529572	1.631749	-0.169115
C	-2.864061	-0.365341	0.225218
C	-3.137284	1.512386	1.725127
C	-3.820725	-1.087063	0.941191
C	2.277546	-1.723470	-2.434946
C	0.720997	-0.427058	2.222089
C	-4.078037	0.792171	2.430315
C	-4.421658	-0.505212	2.035442
C	2.961997	-3.058767	-2.290620
C	0.872223	1.015622	2.636280
H	0.205883	0.694655	-2.840457
H	-0.108362	2.361425	-2.352538
H	-2.871310	2.515322	2.029724
H	-4.074165	-2.090198	0.625628
H	1.612960	-1.707525	-3.297478
H	3.008832	-0.922598	-2.567438
H	-0.205633	-0.846902	2.609407
H	1.547661	-1.028745	2.603355
H	-4.556558	1.232570	3.294160
H	-5.164939	-1.055914	2.595709
H	2.239647	-3.865996	-2.170282
H	3.543311	-3.261877	-3.190139
H	3.643147	-3.067779	-1.440034
H	1.810154	1.448115	2.288298
H	0.048717	1.633784	2.281900
H	0.875211	1.061575	3.725785

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	C10	1.833035
S1	P3	2.088549
S2	P3	1.922079
P3	O5	1.597398
P3	O4	1.594236
O4	C16	1.444994
O5	C17	1.443805
O6	C12	1.217036
N7	C10	1.439736
N7	C12	1.383446
N7	N8	1.346970
N8	N9	1.243822
N9	C13	1.381265
C10	H22	1.085760
C10	H23	1.088889
C11	C14	1.394864
C11	C12	1.448557
C11	C13	1.394824
C13	C15	1.395961
C14	H24	1.081389
C14	C18	1.378773
C15	C19	1.377337
C15	H25	1.081708
C16	C20	1.507422
C16	H27	1.092579
C16	H26	1.088986
C17	C21	1.508559
C17	H29	1.091222
C17	H28	1.088544
C18	C19	1.399001
C18	H30	1.081278
C19	H31	1.081498
C20	H32	1.089903
C20	H34	1.089745
C20	H33	1.090098
C21	H37	1.090478
C21	H35	1.089888
C21	H36	1.088977

Solvation input


CPCM Dielectric	-0.03545917Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1994.76151595	Eh
Nuclear Repulsion	2342.11033309	Eh
Electronic Energy	-4336.87184904	Eh
One Electron Energy	-7401.29334952	Eh
Two Electron Energy	3064.42150047	Eh
Potential Energy	-3983.85090939	Eh
Kinetic Energy	1989.08939344	Eh
Virial Ratio	2.00285162
Dispersion correction	-0.022615236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07632	-2.13660	-2.21292
y	-6.83177	6.27063	-0.56114
z	4.23798	-4.04383	0.19415
μ [Debye]			5.82377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76151595	Eh
Final Single Point Energy	-1994.78413119
CPCM Dielectric	-0.03545917	Eh
Nuclear Repulsion	2342.11033309	Eh
Dispersion correction	-0.022615236	Eh

Report data

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