Propetamphos_CONF15_octanol

Title:	Propetamphos_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394875
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_CONF15_octanol
S	-1.421824	0.207467	2.351540
P	-2.002927	0.123090	0.521386
O	-1.276162	-1.042601	-0.384859
O	3.051173	0.576777	-0.010158
O	-3.512006	-0.352152	0.269988
O	3.003243	-1.443485	-0.968499
N	-1.840094	1.502162	-0.334589
C	4.494646	0.611363	-0.002038
C	-2.218622	1.694114	-1.731191
C	0.045858	-1.249184	-0.616696
C	5.019753	-0.132113	1.210591
C	4.883594	2.073983	0.003032
C	-3.574580	2.351343	-1.903107
C	0.978187	-0.337080	-0.295066
C	2.422051	-0.499675	-0.478532
C	0.231246	-2.579730	-1.252454
C	-4.001096	-1.586458	0.798151
H	4.869962	0.143276	-0.914963
H	-2.198313	0.728642	-2.236969
H	-1.443960	2.300336	-2.203639
H	-1.693556	2.341959	0.207928
H	6.109417	-0.084149	1.227005
H	4.740731	-1.185886	1.200273
H	4.651623	0.313408	2.136467
H	4.502407	2.592670	-0.877532
H	5.970307	2.162009	-0.007931
H	4.516475	2.586856	0.893768
H	-3.780308	2.517008	-2.961767
H	-4.375202	1.731771	-1.499044
H	-3.609957	3.321222	-1.404393
H	0.682382	0.597920	0.160203
H	-0.112635	-3.363395	-0.573612
H	1.261527	-2.778674	-1.518095
H	-0.381678	-2.645913	-2.153903
H	-5.086200	-1.551446	0.733696
H	-3.637287	-2.434052	0.216591
H	-3.713108	-1.714371	1.842943

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	1.922047
P2	O3	1.645692
P2	O5	1.601991
P2	N7	1.631272
O3	C10	1.357999
O4	C8	1.443910
O4	C15	1.331885
O5	C17	1.428872
O6	C15	1.211870
N7	H21	1.010474
N7	C9	1.459666
C8	H18	1.092428
C8	C12	1.513461
C8	C11	1.516233
C9	H19	1.090119
C9	H20	1.091244
C9	C13	1.516617
C10	C16	1.486240
C10	C14	1.343360
C11	H22	1.090843
C11	H23	1.090136
C11	H24	1.091446
C12	H27	1.091433
C12	H25	1.090749
C12	H26	1.090327
C13	H29	1.090015
C13	H28	1.091114
C13	H30	1.091161
C14	C15	1.464527
C14	H31	1.081201
C16	H32	1.092342
C16	H33	1.082415
C16	H34	1.092093
C17	H37	1.091279
C17	H35	1.087580
C17	H36	1.090406

Solvation input


CPCM Dielectric	-0.02482969Eh
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	-1488.53255958	Eh
Nuclear Repulsion	1603.27616468	Eh
Electronic Energy	-3091.80872426	Eh
One Electron Energy	-5232.10539218	Eh
Two Electron Energy	2140.29666792	Eh
Potential Energy	-2972.26767311	Eh
Kinetic Energy	1483.73511353	Eh
Virial Ratio	2.00323336
Dispersion correction	-0.016420209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.06614	-10.03991	-0.97376
y	4.76784	-3.98327	0.78457
z	-8.46299	7.15603	-1.30696
μ [Debye]			4.59771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53255958	Eh
Final Single Point Energy	-1488.54897979
CPCM Dielectric	-0.02482969	Eh
Nuclear Repulsion	1603.27616468	Eh
Dispersion correction	-0.016420209	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License