Coumaphos_CONF59_gas

Title:	Coumaphos_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385599
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClO5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Coumaphos_CONF59_gas
Cl	5.923952	0.490705	-0.543165
S	-3.225196	1.939644	0.889083
P	-3.049078	0.149118	0.267121
O	-1.857448	-0.751236	0.914141
O	2.345488	-0.978978	-1.161305
O	-4.299965	-0.774410	0.581836
O	-2.711388	-0.047913	-1.287757
O	4.252293	-1.198386	-2.229074
C	2.134118	0.382151	0.791980
C	1.592288	-0.473032	-0.166113
C	3.540879	0.721447	0.705429
C	-0.550447	-0.351117	0.856206
C	0.256593	-0.842539	-0.149402
C	1.279535	0.864005	1.789033
C	-0.051535	0.511061	1.827468
C	4.252436	0.187229	-0.308908
C	4.123368	1.635768	1.730920
C	3.668004	-0.707132	-1.314435
C	-4.391723	-2.158012	0.201580
C	-3.117871	0.905988	-2.278083
C	-4.226100	-3.057481	1.403701
C	-4.604879	0.860900	-2.547800
H	-0.134464	-1.507860	-0.906763
H	1.661759	1.531400	2.548595
H	-0.705815	0.891644	2.598587
H	4.003411	1.214789	2.730400
H	3.610020	2.598523	1.719207
H	5.180472	1.817405	1.568117
H	-3.662004	-2.403386	-0.573043
H	-5.382293	-2.278043	-0.237852
H	-2.549923	0.643235	-3.169701
H	-2.812768	1.905788	-1.962044
H	-4.381119	-4.094579	1.104352
H	-3.228093	-2.976966	1.830443
H	-4.954554	-2.820111	2.177739
H	-5.180121	1.181536	-1.679146
H	-4.929643	-0.139411	-2.833993
H	-4.845633	1.537256	-3.368159

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	C16	1.714917
S2	P3	1.903638
P3	O7	1.603278
P3	O4	1.627653
P3	O6	1.586401
O4	C12	1.368102
O5	C18	1.358822
O5	C10	1.346736
O6	C19	1.437835
O7	C20	1.433841
O8	C18	1.191339
C9	C10	1.393865
C9	C14	1.398789
C9	C11	1.449686
C10	C13	1.385964
C11	C17	1.492283
C11	C16	1.349289
C12	C13	1.379876
C12	C15	1.391263
C13	H23	1.081283
C14	H24	1.080947
C14	C15	1.377604
C15	H25	1.080532
C16	C18	1.467149
C17	H28	1.084880
C17	H27	1.091128
C17	H26	1.091134
C19	H30	1.090292
C19	H29	1.092126
C19	C21	1.510487
C20	H32	1.092048
C20	H31	1.089306
C20	C22	1.511943
C21	H34	1.088398
C21	H35	1.089093
C21	H33	1.090510
C22	H37	1.089954
C22	H38	1.090142
C22	H36	1.090078

Total SCF energy

	Value	Units
Total Energy	-2119.23054838	Eh
Nuclear Repulsion	2311.39816521	Eh
Electronic Energy	-4430.62871359	Eh
One Electron Energy	-7509.94677469	Eh
Two Electron Energy	3079.31806110	Eh
Potential Energy	-4232.56249519	Eh
Kinetic Energy	2113.33194681	Eh
Virial Ratio	2.00279114
Dispersion correction	-0.018820910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.52285	30.31357	-1.20927
y	-3.72914	3.64751	-0.08163
z	1.91478	-1.28411	0.63067
μ [Debye]			3.47283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23054838	Eh
Final Single Point Energy	-2119.24936929
Nuclear Repulsion	2311.39816521	Eh
Dispersion correction	-0.018820910	Eh

Report data

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