Dicrotophos_CONF30_gas

Title:	Dicrotophos_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385147
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_CONF30_gas
P	-2.063927	0.482115	0.336735
O	-0.929480	-0.646204	0.057594
O	-3.082430	0.149250	-0.844023
O	-2.869780	-0.017288	1.608377
O	-1.542509	1.844502	0.452571
O	3.273560	-1.047947	0.798297
N	3.527999	0.333470	-0.971151
C	0.365862	-0.520108	0.518168
C	1.320762	-0.442567	-0.407028
C	2.776662	-0.414886	-0.115197
C	0.505593	-0.515004	1.999019
C	4.967429	0.293081	-0.884192
C	2.989329	1.291202	-1.905786
C	-2.741906	0.460997	-2.188841
C	-3.448137	-1.313753	1.697508
H	1.008348	-0.433974	-1.444579
H	1.546622	-0.525531	2.300197
H	0.023672	0.366498	2.427037
H	0.020620	-1.395662	2.424158
H	5.366484	1.211302	-0.444307
H	5.282429	-0.544709	-0.271062
H	5.398325	0.180869	-1.881465
H	1.957984	1.541324	-1.671782
H	3.560454	2.219870	-1.845874
H	3.040528	0.936441	-2.939671
H	-1.955083	-0.198890	-2.558402
H	-2.419231	1.498012	-2.288917
H	-3.636816	0.310038	-2.787643
H	-3.782863	-1.438972	2.724165
H	-2.725575	-2.097934	1.465706
H	-4.304558	-1.410415	1.030280

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	1.586151
P1	O3	1.594471
P1	O5	1.463350
P1	O2	1.624190
O2	C8	1.380558
O3	C14	1.421857
O4	C15	1.422414
O6	C10	1.217434
N7	C12	1.442620
N7	C13	1.442553
N7	C10	1.362792
C8	C11	1.487438
C8	C9	1.331854
C9	C10	1.485118
C9	H16	1.083600
C11	H17	1.083771
C11	H19	1.091559
C11	H18	1.092013
C12	H22	1.092161
C12	H20	1.093560
C12	H21	1.084917
C13	H23	1.086734
C13	H25	1.094255
C13	H24	1.091878
C14	H27	1.090658
C14	H28	1.087298
C14	H26	1.091383
C15	H30	1.091223
C15	H29	1.087081
C15	H31	1.089951

Total SCF energy

	Value	Units
Total Energy	-1086.91117091	Eh
Nuclear Repulsion	1243.45313905	Eh
Electronic Energy	-2330.36430995	Eh
One Electron Energy	-3961.43109697	Eh
Two Electron Energy	1631.06678702	Eh
Potential Energy	-2169.85475462	Eh
Kinetic Energy	1082.94358371	Eh
Virial Ratio	2.00366371
Dispersion correction	-0.012769420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.10344	-10.66955	-0.56611
y	-0.84219	0.42380	-0.41839
z	-6.20410	4.88621	-1.31788
μ [Debye]			3.79771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.91117091	Eh
Final Single Point Energy	-1086.92394033
Nuclear Repulsion	1243.45313905	Eh
Dispersion correction	-0.012769420	Eh

Report data

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