Coumaphos_CONF3_gas

Title:	Coumaphos_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385608
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_CONF3_gas
Cl	6.072234	0.187888	0.390811
S	-3.296976	1.625003	0.834070
P	-3.221108	-0.035912	-0.109398
O	-1.809427	-0.437899	-0.794808
O	2.734923	0.007265	-1.654934
O	-3.507946	-1.365404	0.716578
O	-4.187566	-0.196395	-1.362204
O	4.843129	0.184988	-2.249372
C	2.073176	-0.128098	0.637305
C	1.768795	-0.103369	-0.723339
C	3.460541	-0.035254	1.042768
C	-0.562391	-0.314714	-0.268107
C	0.466330	-0.189133	-1.183881
C	1.006922	-0.249259	1.531935
C	-0.298426	-0.345327	1.099974
C	4.391127	0.071034	0.071318
C	3.786887	-0.063390	2.498891
C	4.058810	0.095511	-1.357145
C	-4.575257	-1.431100	1.673832
C	-4.586940	0.918130	-2.171965
C	-4.026110	-1.381676	3.079870
C	-3.469237	1.430585	-3.051610
H	0.260912	-0.166843	-2.245621
H	1.199286	-0.272985	2.595376
H	-1.094239	-0.448435	1.822627
H	3.424407	-0.986616	2.953639
H	3.302722	0.767129	3.014990
H	4.853982	0.004448	2.682406
H	-5.091729	-2.371096	1.480983
H	-5.291156	-0.620453	1.515580
H	-4.970247	1.714441	-1.529521
H	-5.413044	0.539945	-2.772979
H	-3.557545	-0.419387	3.280681
H	-4.835804	-1.516620	3.796983
H	-3.296217	-2.173027	3.247238
H	-3.041443	0.633685	-3.658695
H	-2.673789	1.890252	-2.465245
H	-3.861578	2.193537	-3.724515

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	1.715183
S2	P3	1.911682
P3	O7	1.590383
P3	O6	1.591245
P3	O4	1.619946
O4	C12	1.359297
O5	C18	1.359832
O5	C10	1.346667
O6	C19	1.435202
O7	C20	1.434356
O8	C18	1.191315
C9	C14	1.397119
C9	C10	1.394493
C9	C11	1.448379
C10	C13	1.384149
C11	C17	1.492510
C11	C16	1.349445
C12	C13	1.382997
C12	C15	1.393650
C13	H23	1.081659
C14	H24	1.080960
C14	C15	1.378315
C15	H25	1.079897
C16	C18	1.466813
C17	H28	1.084883
C17	H27	1.091117
C17	H26	1.091116
C19	C21	1.510281
C19	H30	1.093025
C19	H29	1.089737
C20	H31	1.092598
C20	C22	1.511835
C20	H32	1.089353
C21	H33	1.088980
C21	H34	1.089984
C21	H35	1.089492
C22	H37	1.089888
C22	H36	1.089316
C22	H38	1.090334

Total SCF energy

	Value	Units
Total Energy	-2119.23128244	Eh
Nuclear Repulsion	2295.56210901	Eh
Electronic Energy	-4414.79339146	Eh
One Electron Energy	-7478.18131670	Eh
Two Electron Energy	3063.38792524	Eh
Potential Energy	-4232.56101916	Eh
Kinetic Energy	2113.32973672	Eh
Virial Ratio	2.00279253
Dispersion correction	-0.018595311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.09928	30.98886	-2.11042
y	-1.68847	1.19222	-0.49626
z	8.97470	-7.54372	1.43098
μ [Debye]			6.60272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2119.23128244	Eh
Final Single Point Energy	-2119.24987775
Nuclear Repulsion	2295.56210901	Eh
Dispersion correction	-0.018595311	Eh

Report data

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