Monocrotophos_CONF1_gas

Title:	Monocrotophos_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382011
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H14NO5P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Monocrotophos_CONF1_gas
P	-1.729142	0.624863	0.065146
O	-0.867252	-0.739942	-0.114784
O	-1.853463	1.231169	-1.392787
O	-3.166396	-0.020844	0.292602
O	-1.240841	1.579729	1.063640
O	3.452499	-0.976372	-0.398381
N	3.448089	0.958939	0.758052
C	0.492791	-0.887780	-0.250033
C	1.354410	0.006572	0.242282
C	0.787410	-2.157558	-0.967719
C	2.829485	-0.086851	0.152010
C	-2.269691	0.477071	-2.523607
C	-3.494096	-0.628278	1.537824
C	4.878113	1.085038	0.843441
H	0.955790	0.865650	0.766512
H	0.309327	-2.993485	-0.453521
H	1.853043	-2.338539	-1.034650
H	0.370480	-2.123605	-1.976778
H	2.885883	1.637273	1.239979
H	-3.269313	0.065609	-2.385842
H	-1.575100	-0.334966	-2.741752
H	-2.282731	1.162081	-3.367209
H	-3.282350	0.038202	2.374150
H	-2.948382	-1.562911	1.674666
H	-4.559398	-0.842453	1.515508
H	5.272040	0.711603	1.791741
H	5.166455	2.130281	0.739225
H	5.339681	0.518477	0.040270

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
P1	O3	1.583866
P1	O5	1.465332
P1	O4	1.591971
P1	O2	1.624168
O2	C8	1.374724
O3	C12	1.421500
O4	C13	1.423707
O6	C11	1.217507
N7	C14	1.438110
N7	H19	1.004224
N7	C11	1.357805
C8	C9	1.335899
C8	C10	1.488022
C9	C11	1.480785
C9	H15	1.082465
C10	H18	1.092329
C10	H17	1.082962
C10	H16	1.091667
C12	H22	1.086772
C12	H20	1.089736
C12	H21	1.090618
C13	H23	1.090171
C13	H24	1.090903
C13	H25	1.086847
C14	H28	1.085873
C14	H26	1.092660
C14	H27	1.089282

Total SCF energy

	Value	Units
Total Energy	-1047.60899980	Eh
Nuclear Repulsion	1118.13668063	Eh
Electronic Energy	-2165.74568042	Eh
One Electron Energy	-3659.10787927	Eh
Two Electron Energy	1493.36219885	Eh
Potential Energy	-2091.45912213	Eh
Kinetic Energy	1043.85012233	Eh
Virial Ratio	2.00360097
Dispersion correction	-0.010476899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.74840	-6.70551	-0.95711
y	-4.54876	4.26847	-0.28029
z	-1.23797	1.15009	-0.08788
μ [Debye]			2.54477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.6089998	Eh
Final Single Point Energy	-1047.6194767
Nuclear Repulsion	1118.13668063	Eh
Dispersion correction	-0.010476899	Eh

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