Dimethylvinphos_Z_CONF21_gas

Title:	Dimethylvinphos_Z_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384913
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H10Cl3O4P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Dimethylvinphos_Z_CONF21_gas
Cl	1.030900	1.324417	-2.013526
Cl	5.110451	0.237143	1.253798
Cl	-2.335600	-2.692775	-1.451665
P	-1.880509	0.829835	0.580262
O	-1.368349	-0.004127	-0.708660
O	-2.726592	1.969218	-0.132325
O	-3.002960	-0.149325	1.131633
O	-0.847762	1.259883	1.530299
C	0.919355	-0.655927	-0.158512
C	-0.440461	-0.997256	-0.613240
C	1.666139	0.380150	-0.717446
C	1.512014	-1.401587	0.856748
C	2.951515	0.658926	-0.287757
C	2.798418	-1.148597	1.297106
C	3.508495	-0.110127	0.720121
C	-0.758270	-2.236965	-0.975616
C	-2.075165	3.105720	-0.693484
C	-3.554671	0.048522	2.428925
H	0.936877	-2.187969	1.326530
H	3.514421	1.462506	-0.740007
H	3.234918	-1.738720	2.089971
H	-0.014558	-3.019963	-1.006363
H	-2.819949	3.894064	-0.770809
H	-1.694903	2.874514	-1.688395
H	-1.252583	3.451428	-0.066802
H	-4.120462	-0.848120	2.669611
H	-4.229977	0.905246	2.439831
H	-2.776753	0.195324	3.178530

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.724817
Cl2	C15	1.723853
Cl3	C16	1.709490
P4	O7	1.588289
P4	O5	1.618370
P4	O6	1.588027
P4	O8	1.467678
O5	C10	1.362493
O6	C17	1.425094
O7	C18	1.423550
C9	C11	1.394112
C9	C12	1.392123
C9	C10	1.473900
C10	C16	1.330112
C11	C13	1.383669
C12	C14	1.383024
C12	H19	1.081607
C13	C15	1.384734
C13	H20	1.080340
C14	H21	1.080469
C14	C15	1.384031
C16	H22	1.080342
C17	H24	1.089910
C17	H23	1.087276
C17	H25	1.090360
C18	H27	1.090932
C18	H28	1.090236
C18	H26	1.087206

Total SCF energy

	Value	Units
Total Energy	-2410.13478874	Eh
Nuclear Repulsion	1967.52748260	Eh
Electronic Energy	-4377.66227134	Eh
One Electron Energy	-7234.99007797	Eh
Two Electron Energy	2857.32780663	Eh
Potential Energy	-4814.68910906	Eh
Kinetic Energy	2404.55432032	Eh
Virial Ratio	2.00232079
Dispersion correction	-0.015378238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.45262	12.10474	-0.34788
y	5.34515	-5.38099	-0.03584
z	9.46969	-9.14119	0.32850
μ [Debye]			1.21958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2410.13478874	Eh
Final Single Point Energy	-2410.15016698
Nuclear Repulsion	1967.5274826	Eh
Dispersion correction	-0.015378238	Eh

Report data

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