Dicrotophos_CONF18_gas

Title:	Dicrotophos_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385153
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_CONF18_gas
P	-2.141075	0.136874	0.260451
O	-0.730679	-0.479350	-0.210320
O	-3.036570	-0.168185	-1.021974
O	-2.654205	-0.962798	1.289597
O	-2.121827	1.528720	0.728173
O	3.341129	-0.627953	1.070503
N	3.826356	0.233585	-0.956571
C	0.491311	-0.292258	0.393095
C	1.536381	-0.297472	-0.439340
C	2.955967	-0.241518	-0.018967
C	0.491115	-0.140421	1.872925
C	5.247648	0.146501	-0.722267
C	3.434833	0.891319	-2.179135
C	-3.065459	0.764757	-2.096529
C	-3.781052	-0.668995	2.111020
H	1.317308	-0.409426	-1.493810
H	-0.048528	0.761460	2.166511
H	-0.005941	-0.993155	2.338214
H	1.503203	-0.088939	2.255041
H	5.447574	-0.499203	0.126258
H	5.747402	-0.265338	-1.601968
H	5.679767	1.129532	-0.516047
H	4.133114	1.702862	-2.389128
H	3.441896	0.217212	-3.041648
H	2.448227	1.339941	-2.095495
H	-3.267348	1.776817	-1.745053
H	-3.863182	0.452190	-2.765725
H	-2.123338	0.759685	-2.647177
H	-3.626888	0.243064	2.687666
H	-3.901564	-1.508224	2.790989
H	-4.689460	-0.565994	1.515484

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	O5	1.468458
P1	O4	1.591139
P1	O2	1.609526
P1	O3	1.593608
O2	C8	1.375635
O3	C14	1.423335
O4	C15	1.425075
O6	C10	1.218453
N7	C12	1.443105
N7	C13	1.442417
N7	C10	1.364698
C8	C11	1.487599
C8	C9	1.336094
C9	C10	1.481576
C9	H16	1.082790
C11	H19	1.083044
C11	H18	1.091198
C11	H17	1.091236
C12	H22	1.093437
C12	H21	1.092355
C12	H20	1.084850
C13	H25	1.087037
C13	H24	1.094714
C13	H23	1.091007
C14	H26	1.090211
C14	H28	1.091252
C14	H27	1.087145
C15	H31	1.091090
C15	H30	1.086824
C15	H29	1.090018

Total SCF energy

	Value	Units
Total Energy	-1086.91249455	Eh
Nuclear Repulsion	1227.92447855	Eh
Electronic Energy	-2314.83697310	Eh
One Electron Energy	-3930.52773116	Eh
Two Electron Energy	1615.69075806	Eh
Potential Energy	-2169.86174878	Eh
Kinetic Energy	1082.94925424	Eh
Virial Ratio	2.00365967
Dispersion correction	-0.011871966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.53600	-10.14901	-0.61302
y	3.53944	-3.33100	0.20844
z	-4.76933	3.55755	-1.21178
μ [Debye]			3.49221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.91249455	Eh
Final Single Point Energy	-1086.92436651
Nuclear Repulsion	1227.92447855	Eh
Dispersion correction	-0.011871966	Eh

Report data

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