Azinphos-ethyl_CONF36_gas

Title:	Azinphos-ethyl_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387509
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF36_gas
S	0.984649	1.699388	0.328757
S	2.600875	-0.197216	-2.000286
P	2.196799	0.049011	-0.135765
O	1.519953	-1.165671	0.637768
O	3.426441	0.375547	0.838065
O	-2.632326	2.541150	-0.113600
N	-1.326520	0.805133	-0.790869
N	-1.061424	-0.501834	-0.954698
N	-1.919233	-1.368165	-0.709333
C	-0.190647	1.653649	-1.054664
C	-3.512776	0.337103	-0.031786
C	-2.503779	1.352683	-0.289428
C	-3.171249	-0.995467	-0.253079
C	-4.783787	0.671357	0.432188
C	-4.104228	-2.005488	-0.008712
C	1.491581	-2.497319	0.101715
C	4.408517	1.351653	0.460475
C	-5.700961	-0.330462	0.666273
C	-5.359281	-1.668698	0.446563
C	2.816063	-3.203214	0.277826
C	5.678125	0.676203	-0.000872
H	0.325013	1.303144	-1.948556
H	-0.537600	2.671574	-1.205509
H	-5.032276	1.710289	0.599920
H	-3.818389	-3.033436	-0.184578
H	0.696553	-2.999194	0.650963
H	1.200945	-2.461411	-0.949335
H	4.019318	2.011380	-0.320006
H	4.583271	1.961357	1.347386
H	-6.691395	-0.082347	1.023069
H	-6.088054	-2.444971	0.637300
H	2.726578	-4.236162	-0.060046
H	3.598999	-2.729537	-0.314292
H	3.127473	-3.214828	1.321828
H	5.503499	0.094568	-0.904812
H	6.434756	1.429350	-0.223019
H	6.076498	0.016679	0.769540

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	P3	2.099722
S1	C10	1.815838
S2	P3	1.923628
P3	O5	1.602183
P3	O4	1.591203
O4	C16	1.435773
O5	C17	1.435211
O6	C12	1.208261
N7	C12	1.391831
N7	C10	1.442142
N7	N8	1.343607
N8	N9	1.243612
N9	C13	1.383696
C10	H22	1.089863
C10	H23	1.085957
C11	C12	1.454599
C11	C14	1.393724
C11	C13	1.393325
C13	C15	1.396534
C14	H24	1.081323
C14	C18	1.378276
C15	C19	1.376903
C15	H25	1.081346
C16	H26	1.088862
C16	C20	1.511144
C16	H27	1.091084
C17	H29	1.090362
C17	C21	1.510291
C17	H28	1.093557
C18	C19	1.398533
C18	H30	1.081584
C19	H31	1.081707
C20	H34	1.089519
C20	H32	1.090480
C20	H33	1.089937
C21	H36	1.090445
C21	H35	1.088991
C21	H37	1.089591

Total SCF energy

	Value	Units
Total Energy	-1994.74601813	Eh
Nuclear Repulsion	2236.56621186	Eh
Electronic Energy	-4231.31222999	Eh
One Electron Energy	-7189.64758704	Eh
Two Electron Energy	2958.33535705	Eh
Potential Energy	-3983.89572516	Eh
Kinetic Energy	1989.14970703	Eh
Virial Ratio	2.00281342
Dispersion correction	-0.018455791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.21163	-13.95358	-0.74195
y	-9.31930	8.64011	-0.67919
z	2.90257	-2.47382	0.42874
μ [Debye]			2.77930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74601813	Eh
Final Single Point Energy	-1994.76447392
Nuclear Repulsion	2236.56621186	Eh
Dispersion correction	-0.018455791	Eh

Report data

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