Dicrotophos_CONF69_water

Title:	Dicrotophos_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385062
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H16NO5P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Dicrotophos_CONF69_water
P	-2.007067	-0.286474	0.412671
O	-0.948786	-0.781595	-0.693685
O	-1.546442	1.217175	0.643456
O	-3.355635	-0.266619	-0.413256
O	-2.109891	-1.121751	1.624747
O	3.005930	-0.915740	0.929471
N	3.462648	0.835090	-0.421289
C	0.377007	-1.029176	-0.346341
C	1.214728	0.007545	-0.323809
C	2.628975	-0.083462	0.100374
C	0.639320	-2.471365	-0.109462
C	4.819697	0.955169	0.067495
C	3.117980	1.705143	-1.530352
C	-1.894348	1.932303	1.839103
C	-3.521733	0.496160	-1.617736
H	0.827788	0.984019	-0.585651
H	0.258068	-2.771670	0.869280
H	0.115801	-3.067991	-0.856791
H	1.695542	-2.712890	-0.151744
H	4.919559	0.523136	1.058303
H	5.531174	0.463208	-0.598857
H	5.087822	2.009441	0.130707
H	2.350223	1.267854	-2.162264
H	2.782104	2.687013	-1.190695
H	4.000339	1.847773	-2.152619
H	-1.274231	2.824168	1.857967
H	-1.692868	1.339594	2.729751
H	-2.943714	2.223400	1.821842
H	-4.569457	0.416602	-1.893512
H	-2.910030	0.091473	-2.423088
H	-3.274723	1.545708	-1.461973

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	O4	1.581514
P1	O5	1.475598
P1	O2	1.609076
P1	O3	1.589465
O2	C8	1.392721
O3	C14	1.435973
O4	C15	1.435337
O6	C10	1.233768
N7	C12	1.447381
N7	C13	1.451141
N7	C10	1.345690
C8	C11	1.484867
C8	C9	1.333070
C9	C10	1.479293
C9	H16	1.082490
C11	H19	1.084309
C11	H17	1.092461
C11	H18	1.090200
C12	H22	1.089668
C12	H20	1.085507
C12	H21	1.091902
C13	H24	1.091901
C13	H25	1.089090
C13	H23	1.086271
C14	H28	1.089130
C14	H27	1.088647
C14	H26	1.086427
C15	H29	1.086328
C15	H31	1.089416
C15	H30	1.089286

Solvation input


CPCM Dielectric	-0.04802872Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1086.92915442	Eh
Nuclear Repulsion	1248.87597085	Eh
Electronic Energy	-2335.80512527	Eh
One Electron Energy	-3973.21173991	Eh
Two Electron Energy	1637.40661464	Eh
Potential Energy	-2169.80995494	Eh
Kinetic Energy	1082.88080052	Eh
Virial Ratio	2.00373850
Dispersion correction	-0.012459845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.56657	-11.45340	0.11317
y	9.25549	-5.96866	3.28683
z	-5.77067	3.14595	-2.62472
μ [Debye]			10.69527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.92915442	Eh
Final Single Point Energy	-1086.94161427
CPCM Dielectric	-0.04802872	Eh
Nuclear Repulsion	1248.87597085	Eh
Dispersion correction	-0.012459845	Eh

Report data

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