Propetamphos_CONF23_octanol

Title:	Propetamphos_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394839
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF23_octanol
S	-3.031881	-0.577532	1.673219
P	-2.356746	-0.159455	-0.079171
O	-0.766845	0.220371	-0.163139
O	3.748471	0.523221	-0.265301
O	-2.371286	-1.326273	-1.178678
O	3.144596	-1.319451	0.850456
N	-3.103649	1.104293	-0.813877
C	5.153302	0.250762	-0.072540
C	-3.604766	2.271601	-0.095744
C	0.347980	-0.470459	0.208301
C	5.857968	1.588071	-0.152595
C	5.643340	-0.725918	-1.124252
C	-2.522341	3.241621	0.340332
C	1.499454	0.158973	-0.081926
C	2.845687	-0.320901	0.230985
C	0.169791	-1.781819	0.882381
C	-3.577145	-2.058764	-1.410262
H	5.299880	-0.173779	0.923480
H	-4.173167	1.921705	0.765824
H	-4.315647	2.767422	-0.756601
H	-2.787041	1.302561	-1.756688
H	5.729838	2.054014	-1.131367
H	6.926488	1.448637	0.012144
H	5.494420	2.279269	0.608886
H	5.146181	-1.693291	-1.050554
H	6.712803	-0.897595	-0.995739
H	5.487272	-0.332481	-2.130483
H	-1.923646	3.575450	-0.508590
H	-2.967103	4.124434	0.801388
H	-1.851535	2.789347	1.072221
H	1.439146	1.115218	-0.587863
H	-0.302503	-1.647985	1.856780
H	1.120481	-2.278685	1.028902
H	-0.472928	-2.441419	0.298648
H	-4.355110	-1.418402	-1.829363
H	-3.336425	-2.842243	-2.125304
H	-3.944340	-2.517067	-0.490494

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.923920
P2	N7	1.641559
P2	O3	1.636797
P2	O5	1.603306
O3	C10	1.363103
O4	C8	1.443932
O4	C15	1.331864
O5	C17	1.429780
O6	C15	1.212515
N7	H21	1.014122
N7	C9	1.459261
C8	H18	1.092601
C8	C11	1.513723
C8	C12	1.516621
C9	C13	1.517480
C9	H20	1.089918
C9	H19	1.089865
C10	C16	1.485194
C10	C14	1.343990
C11	H22	1.091565
C11	H24	1.090768
C11	H23	1.090099
C12	H26	1.090752
C12	H27	1.091628
C12	H25	1.090142
C13	H29	1.090754
C13	H30	1.090960
C13	H28	1.091121
C14	H31	1.083519
C14	C15	1.463057
C16	H32	1.091067
C16	H33	1.082661
C16	H34	1.090369
C17	H37	1.091259
C17	H36	1.087690
C17	H35	1.091301

Solvation input


CPCM Dielectric	-0.02407804Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52936338	Eh
Nuclear Repulsion	1572.55877318	Eh
Electronic Energy	-3061.08813656	Eh
One Electron Energy	-5170.64259754	Eh
Two Electron Energy	2109.55446099	Eh
Potential Energy	-2972.26820012	Eh
Kinetic Energy	1483.73883674	Eh
Virial Ratio	2.00322869
Dispersion correction	-0.015871235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.27566	-14.90655	-0.63088
y	7.17264	-6.13814	1.03450
z	-6.02011	3.97432	-2.04578
μ [Debye]			6.04362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52936338	Eh
Final Single Point Energy	-1488.54523461
CPCM Dielectric	-0.02407804	Eh
Nuclear Repulsion	1572.55877318	Eh
Dispersion correction	-0.015871235	Eh

Report data

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