Azinphos-ethyl_CONF336_gas

Title:	Azinphos-ethyl_CONF336_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387516
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_CONF336_gas
S	1.286981	2.007928	-0.968183
S	3.311448	-0.467140	-1.811952
P	1.942074	0.069936	-0.587301
O	0.551515	-0.724561	-0.611383
O	2.318940	-0.012634	0.970932
O	-0.613973	0.358889	2.233888
N	-1.079770	1.532217	0.333960
N	-1.830111	1.812897	-0.747310
N	-2.825959	1.126526	-1.032761
C	0.122440	2.322326	0.407433
C	-2.452969	-0.303782	0.894851
C	-1.305609	0.513695	1.255333
C	-3.164548	0.034094	-0.252934
C	-2.818165	-1.416133	1.650580
C	-4.253028	-0.744175	-0.653127
C	0.525788	-2.136941	-0.344350
C	3.665841	0.124024	1.436972
C	-3.888091	-2.185312	1.245419
C	-4.604105	-1.848315	0.092374
C	-0.550606	-2.769635	-1.191522
C	4.177929	1.544338	1.348852
H	-0.127004	3.378376	0.315605
H	0.601468	2.149059	1.365834
H	-2.255095	-1.662486	2.540406
H	-4.793923	-0.464538	-1.546843
H	1.498468	-2.580834	-0.575277
H	0.331881	-2.277250	0.720696
H	3.636829	-0.216305	2.471417
H	4.314512	-0.550393	0.873258
H	-4.178104	-3.053447	1.821657
H	-5.442034	-2.459514	-0.214932
H	-0.338844	-2.644128	-2.252464
H	-0.598399	-3.838076	-0.980066
H	-1.531314	-2.344075	-0.980622
H	4.271310	1.874421	0.314728
H	3.528005	2.240241	1.879050
H	5.167374	1.598719	1.803676

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	1.829569
S1	P3	2.080873
S2	P3	1.914003
P3	O4	1.601705
P3	O5	1.605284
O4	C16	1.437632
O5	C17	1.431786
O6	C12	1.208261
N7	C12	1.391876
N7	N8	1.345711
N7	C10	1.440479
N8	N9	1.242699
N9	C13	1.384262
C10	H22	1.088989
C10	H23	1.085367
C11	C12	1.454184
C11	C13	1.392090
C11	C14	1.393492
C13	C15	1.396655
C14	H24	1.081447
C14	C18	1.378598
C15	H25	1.081431
C15	C19	1.377734
C16	H27	1.091609
C16	H26	1.093835
C16	C20	1.508849
C17	C21	1.512379
C17	H28	1.089377
C17	H29	1.092422
C18	C19	1.398483
C18	H30	1.081580
C19	H31	1.081724
C20	H32	1.089125
C20	H33	1.090213
C20	H34	1.089664
C21	H36	1.089859
C21	H37	1.090332
C21	H35	1.089535

Total SCF energy

	Value	Units
Total Energy	-1994.74238212	Eh
Nuclear Repulsion	2333.92424356	Eh
Electronic Energy	-4328.66662567	Eh
One Electron Energy	-7384.02902002	Eh
Two Electron Energy	3055.36239434	Eh
Potential Energy	-3983.88107939	Eh
Kinetic Energy	1989.13869728	Eh
Virial Ratio	2.00281714
Dispersion correction	-0.022748120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.26220	-3.23251	-0.97031
y	-10.87026	10.00113	-0.86913
z	8.04046	-6.76963	1.27083
μ [Debye]			4.62572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74238212	Eh
Final Single Point Energy	-1994.76513024
Nuclear Repulsion	2333.92424356	Eh
Dispersion correction	-0.022748120	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License