Dicrotophos_CONF35_water

Title:	Dicrotophos_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385079
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_CONF35_water
P	-1.783703	0.375718	0.005657
O	-0.740336	-0.560604	0.788750
O	-2.700070	-0.731009	-0.675874
O	-2.617656	1.041936	1.173595
O	-1.194848	1.390364	-0.889610
O	3.399026	-1.617557	0.193902
N	3.653970	0.589614	-0.221516
C	0.481854	-0.926684	0.230530
C	1.535987	-0.189707	0.568318
C	2.929906	-0.478066	0.151544
C	0.397838	-2.103521	-0.670355
C	5.071558	0.463400	-0.489186
C	3.085423	1.901883	-0.460739
C	-3.742999	-0.349538	-1.584736
C	-3.339139	0.280161	2.152547
H	1.377109	0.670155	1.209497
H	-0.201415	-1.868420	-1.552488
H	1.375515	-2.429031	-1.008726
H	-0.087798	-2.937855	-0.162219
H	5.493783	-0.392321	0.027857
H	5.270936	0.358787	-1.557109
H	5.582764	1.357449	-0.134827
H	3.258476	2.577801	0.378600
H	3.550479	2.334547	-1.345976
H	2.017122	1.847667	-0.653672
H	-4.455948	0.326464	-1.112579
H	-4.257025	-1.263453	-1.868846
H	-3.329886	0.120856	-2.476256
H	-2.652739	-0.204444	2.845665
H	-3.979205	-0.468831	1.687545
H	-3.959846	0.984696	2.698829

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	1.582215
P1	O5	1.475723
P1	O3	1.590301
P1	O2	1.605786
O2	C8	1.392614
O3	C14	1.435009
O4	C15	1.434986
O6	C10	1.233008
N7	C12	1.448148
N7	C13	1.450008
N7	C10	1.342901
C8	C11	1.484452
C8	C9	1.329824
C9	C10	1.483193
C9	H16	1.084304
C11	H18	1.084575
C11	H19	1.090944
C11	H17	1.092033
C12	H22	1.089140
C12	H21	1.091400
C12	H20	1.085295
C13	H24	1.089550
C13	H25	1.086936
C13	H23	1.091468
C14	H27	1.086362
C14	H28	1.089376
C14	H26	1.090049
C15	H29	1.089220
C15	H31	1.086311
C15	H30	1.089450

Solvation input


CPCM Dielectric	-0.04563044Eh
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	-1086.92950630	Eh
Nuclear Repulsion	1243.00854535	Eh
Electronic Energy	-2329.93805165	Eh
One Electron Energy	-3961.53729767	Eh
Two Electron Energy	1631.59924602	Eh
Potential Energy	-2169.82078845	Eh
Kinetic Energy	1082.89128215	Eh
Virial Ratio	2.00372911
Dispersion correction	-0.012759569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.26637	-7.06715	-1.80078
y	0.82443	-0.18471	0.63972
z	-2.96986	3.11250	0.14264
μ [Debye]			4.87097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.9295063	Eh
Final Single Point Energy	-1086.94226587
CPCM Dielectric	-0.04563044	Eh
Nuclear Repulsion	1243.00854535	Eh
Dispersion correction	-0.012759569	Eh

Report data

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