Propetamphos_CONF278_octanol

Title:	Propetamphos_CONF278_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394816
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_CONF278_octanol
S	-1.887851	-0.155130	2.306661
P	-2.084843	0.047030	0.405108
O	-0.856277	0.812577	-0.366582
O	3.249272	-0.101934	-0.252240
O	-2.086935	-1.290433	-0.482931
O	2.702499	-2.108122	0.570775
N	-3.405124	0.899909	-0.041473
C	4.660999	-0.410044	-0.243975
C	-3.765306	1.250974	-1.411488
C	0.475039	0.542428	-0.386110
C	5.234495	-0.196870	1.143674
C	5.292807	0.499556	-1.276326
C	-3.397285	2.675472	-1.782522
C	0.977847	-0.599407	0.113088
C	2.379872	-1.010170	0.166804
C	1.216775	1.674466	-1.022111
C	-2.995471	-2.346889	-0.165507
H	4.798670	-1.450848	-0.546291
H	-4.840490	1.101495	-1.524563
H	-3.287249	0.545749	-2.091378
H	-3.823018	1.467664	0.682561
H	6.303976	-0.410270	1.133255
H	4.777810	-0.853739	1.883577
H	5.102478	0.836337	1.469780
H	4.871187	0.333415	-2.268438
H	6.362528	0.298478	-1.335223
H	5.164926	1.552096	-1.017211
H	-3.880129	3.393605	-1.117716
H	-2.320853	2.839038	-1.733480
H	-3.724384	2.895343	-2.799578
H	0.317598	-1.343891	0.535659
H	0.517326	2.397074	-1.437553
H	1.865027	1.330494	-1.825180
H	1.841623	2.193192	-0.294663
H	-4.029010	-2.049444	-0.349137
H	-2.744820	-3.182890	-0.814117
H	-2.890395	-2.659884	0.874359

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	1.922389
P2	O3	1.640409
P2	O5	1.605436
P2	N7	1.634007
O3	C10	1.358589
O4	C15	1.325272
O4	C8	1.444982
O5	C17	1.429089
O6	C15	1.213581
N7	C9	1.459424
N7	H21	1.010548
C8	H18	1.092530
C8	C11	1.516546
C8	C12	1.514035
C9	C13	1.517333
C9	H19	1.091398
C9	H20	1.090014
C10	C16	1.495386
C10	C14	1.343801
C11	H22	1.090613
C11	H23	1.089722
C11	H24	1.091462
C12	H26	1.090048
C12	H25	1.090712
C12	H27	1.091483
C13	H29	1.089892
C13	H30	1.090752
C13	H28	1.091247
C14	C15	1.461946
C14	H31	1.081088
C16	H34	1.090272
C16	H32	1.088110
C16	H33	1.087873
C17	H37	1.091022
C17	H36	1.087391
C17	H35	1.091053

Solvation input


CPCM Dielectric	-0.02849797Eh
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	-1488.52947081	Eh
Nuclear Repulsion	1603.64418984	Eh
Electronic Energy	-3092.17366065	Eh
One Electron Energy	-5232.84228763	Eh
Two Electron Energy	2140.66862698	Eh
Potential Energy	-2972.26186951	Eh
Kinetic Energy	1483.73239870	Eh
Virial Ratio	2.00323311
Dispersion correction	-0.017150130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.24667	-12.40816	-1.16149
y	8.56643	-6.87722	1.68921
z	-12.63700	10.38045	-2.25655
μ [Debye]			7.74915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52947081	Eh
Final Single Point Energy	-1488.54662094
CPCM Dielectric	-0.02849797	Eh
Nuclear Repulsion	1603.64418984	Eh
Dispersion correction	-0.017150130	Eh

Report data

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