Propetamphos_CONF88_octanol

Title:	Propetamphos_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394706
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_CONF88_octanol
S	-2.744124	0.594324	1.864591
P	-2.353253	-0.187321	0.148797
O	-0.782589	-0.555529	-0.136162
O	3.735288	-0.846758	-0.175586
O	-2.949214	-1.655982	-0.086241
O	3.123559	1.298888	-0.014351
N	-2.793743	0.684390	-1.165561
C	5.138735	-0.510030	-0.143630
C	-3.959494	1.558756	-1.227190
C	0.328651	0.230589	-0.079606
C	5.860312	-1.629953	-0.862324
C	5.599512	-0.352486	1.292717
C	-3.695268	2.752007	-2.122853
C	1.485212	-0.453187	-0.101743
C	2.829096	0.125287	-0.090060
C	0.133643	1.701717	-0.039783
C	-2.771899	-2.702530	0.869937
H	5.293479	0.424932	-0.687129
H	-4.183928	1.894211	-0.215253
H	-4.834122	1.007310	-1.581942
H	-2.494366	0.316255	-2.061356
H	5.519650	-1.729578	-1.893637
H	5.722139	-2.587883	-0.357863
H	6.929293	-1.417485	-0.886986
H	5.445360	-1.272887	1.858655
H	5.080232	0.458358	1.803885
H	6.665322	-0.122226	1.312737
H	-2.861656	3.348486	-1.750956
H	-3.465174	2.442937	-3.143975
H	-4.577502	3.391393	-2.163928
H	1.431805	-1.534504	-0.141332
H	-0.427489	2.035461	-0.913618
H	1.080550	2.225653	-0.015618
H	-0.441658	1.989274	0.842134
H	-3.439202	-3.511393	0.580294
H	-1.744875	-3.070221	0.865280
H	-3.032236	-2.370623	1.876004

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	1.925538
P2	N7	1.637513
P2	O3	1.638220
P2	O5	1.602304
O3	C10	1.362364
O4	C8	1.443631
O4	C15	1.331679
O5	C17	1.428629
O6	C15	1.212345
N7	C9	1.458523
N7	H21	1.013705
C8	C12	1.516650
C8	C11	1.513744
C8	H18	1.092470
C9	H20	1.093122
C9	H19	1.089457
C9	C13	1.515215
C10	C16	1.484531
C10	C14	1.343753
C11	H24	1.090170
C11	H22	1.090680
C11	H23	1.091422
C12	H26	1.090143
C12	H27	1.090583
C12	H25	1.091415
C13	H29	1.091402
C13	H30	1.090339
C13	H28	1.090414
C14	H31	1.083359
C14	C15	1.463145
C16	H32	1.090799
C16	H33	1.082463
C16	H34	1.091530
C17	H35	1.087863
C17	H37	1.090921
C17	H36	1.090870

Solvation input


CPCM Dielectric	-0.02407437Eh
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	-1488.52885032	Eh
Nuclear Repulsion	1564.74643046	Eh
Electronic Energy	-3053.27528079	Eh
One Electron Energy	-5154.82152924	Eh
Two Electron Energy	2101.54624845	Eh
Potential Energy	-2972.27074166	Eh
Kinetic Energy	1483.74189133	Eh
Virial Ratio	2.00322627
Dispersion correction	-0.015688832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.58426	-13.95547	-0.37121
y	1.59122	-2.55856	-0.96734
z	-6.75767	5.11788	-1.63980
μ [Debye]			4.93035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52885032	Eh
Final Single Point Energy	-1488.54453916
CPCM Dielectric	-0.02407437	Eh
Nuclear Repulsion	1564.74643046	Eh
Dispersion correction	-0.015688832	Eh

Report data

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