Mevinphos_E_CONF38_gas

Title:	Mevinphos_E_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382111
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H13O6P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Mevinphos_E_CONF38_gas
P	-1.830351	0.196182	0.383924
O	-0.588525	0.616262	-0.578349
O	-3.035753	0.872483	-0.409153
O	-2.072648	-1.343635	0.103286
O	-1.644533	0.529519	1.796644
O	3.366405	-1.705236	-0.323989
O	3.601346	0.350894	0.511993
C	0.711090	0.674804	-0.122808
C	1.057509	1.974509	0.505901
C	1.482781	-0.393976	-0.340570
C	-3.188445	2.286897	-0.406612
C	-2.280068	-1.878940	-1.197253
C	2.907934	-0.494923	0.009163
C	4.733663	-1.965003	-0.047130
H	2.113314	2.047527	0.736294
H	0.483860	2.094354	1.427143
H	0.779362	2.791821	-0.162275
H	1.043308	-1.261773	-0.815528
H	-2.397235	2.769008	-0.983634
H	-3.188356	2.686037	0.608271
H	-4.146210	2.504270	-0.872787
H	-1.464743	-1.621349	-1.875670
H	-3.221087	-1.532024	-1.624097
H	-2.316987	-2.960082	-1.088738
H	4.919612	-2.981642	-0.383280
H	4.950966	-1.890864	1.018828
H	5.392204	-1.280315	-0.582589

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	1.463359
P1	O4	1.583825
P1	O3	1.593533
P1	O2	1.626213
O2	C8	1.378385
O3	C11	1.422634
O4	C12	1.421610
O6	C13	1.336429
O6	C14	1.418987
O7	C13	1.203771
C8	C9	1.484761
C8	C10	1.336120
C9	H16	1.091844
C9	H15	1.083114
C9	H17	1.091707
C10	C13	1.470906
C10	H18	1.082494
C11	H20	1.090550
C11	H19	1.091512
C11	H21	1.087145
C12	H24	1.087201
C12	H22	1.091493
C12	H23	1.089983
C14	H26	1.090405
C14	H25	1.086797
C14	H27	1.090500

Total SCF energy

	Value	Units
Total Energy	-1067.47421094	Eh
Nuclear Repulsion	1119.96015755	Eh
Electronic Energy	-2187.43436849	Eh
One Electron Energy	-3691.11008922	Eh
Two Electron Energy	1503.67572074	Eh
Potential Energy	-2131.16525933	Eh
Kinetic Energy	1063.69104839	Eh
Virial Ratio	2.00355664
Dispersion correction	-0.010463270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.11852	-4.54806	-0.42953
y	1.14503	-1.29092	-0.14589
z	-4.92786	3.35855	-1.56931
μ [Debye]			4.15219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.47421094	Eh
Final Single Point Energy	-1067.48467421
Nuclear Repulsion	1119.96015755	Eh
Dispersion correction	-0.010463270	Eh

Report data

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