Propetamphos_CONF237_octanol

Title:	Propetamphos_CONF237_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394834
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_CONF237_octanol
S	-2.654647	-2.083949	-0.543160
P	-2.113993	-0.285874	-0.113831
O	-0.991116	-0.134095	1.058887
O	3.347039	0.485221	-0.263689
O	-1.347873	0.512389	-1.276041
O	3.129082	-1.481621	0.782578
N	-3.329160	0.686089	0.393349
C	4.763616	0.301980	-0.472331
C	-3.148657	2.058090	0.860813
C	0.253611	-0.721500	1.034518
C	5.528721	0.723777	0.766636
C	5.117131	1.134906	-1.685992
C	-4.378130	2.892711	0.565250
C	1.243747	-0.030892	0.457633
C	2.646376	-0.452228	0.366613
C	0.283363	-2.029593	1.732440
C	-1.909411	0.569354	-2.587931
H	4.958507	-0.751305	-0.687566
H	-2.283328	2.489152	0.357071
H	-2.932856	2.074434	1.932496
H	-4.138972	0.207385	0.764393
H	6.598840	0.602683	0.594655
H	5.267060	0.121340	1.636493
H	5.345067	1.773006	1.005121
H	4.922573	2.195463	-1.516959
H	4.556431	0.816616	-2.565833
H	6.177410	1.022290	-1.912017
H	-4.573402	2.944122	-0.506265
H	-5.264220	2.483456	1.053736
H	-4.239701	3.909141	0.934753
H	1.011689	0.933271	0.024051
H	-0.343772	-2.746509	1.197283
H	-0.141911	-1.920909	2.732298
H	1.283401	-2.436561	1.818528
H	-2.147900	-0.427784	-2.961543
H	-2.810776	1.183937	-2.603075
H	-1.159207	1.019060	-3.234162

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	1.926059
P2	O3	1.630692
P2	N7	1.636635
P2	O5	1.604648
O3	C10	1.376584
O4	C8	1.443537
O4	C15	1.329293
O5	C17	1.428155
O6	C15	1.210654
N7	H21	1.011250
N7	C9	1.460647
C8	H18	1.092574
C8	C12	1.513840
C8	C11	1.516027
C9	H20	1.093317
C9	C13	1.515108
C9	H19	1.090121
C10	C16	1.482932
C10	C14	1.337948
C11	H22	1.090594
C11	H24	1.091552
C11	H23	1.089976
C12	H27	1.089936
C12	H25	1.091424
C12	H26	1.090786
C13	H28	1.090375
C13	H30	1.090333
C13	H29	1.091450
C14	C15	1.467371
C14	H31	1.082338
C16	H33	1.091964
C16	H34	1.083102
C16	H32	1.092547
C17	H37	1.087500
C17	H35	1.091214
C17	H36	1.091055

Solvation input


CPCM Dielectric	-0.02402518Eh
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	-1488.53114105	Eh
Nuclear Repulsion	1584.52548316	Eh
Electronic Energy	-3073.05662421	Eh
One Electron Energy	-5194.63704858	Eh
Two Electron Energy	2121.58042437	Eh
Potential Energy	-2972.27830418	Eh
Kinetic Energy	1483.74716313	Eh
Virial Ratio	2.00322425
Dispersion correction	-0.015942553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.21181	-11.75991	-0.54810
y	15.28541	-12.77788	2.50753
z	-1.68695	1.44767	-0.23928
μ [Debye]			6.55240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53114105	Eh
Final Single Point Energy	-1488.54708361
CPCM Dielectric	-0.02402518	Eh
Nuclear Repulsion	1584.52548316	Eh
Dispersion correction	-0.015942553	Eh

Report data

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