Propetamphos_CONF39_octanol

Title:	Propetamphos_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394773
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_CONF39_octanol
S	-1.618965	-0.246148	2.415346
P	-2.134477	-0.067540	0.572602
O	-1.365874	-1.074016	-0.477645
O	2.903870	0.555968	0.260469
O	-3.624305	-0.507570	0.195179
O	2.937317	-1.244537	-1.066668
N	-1.955686	1.427714	-0.053995
C	4.340670	0.675320	0.253622
C	-2.265081	1.829323	-1.421392
C	-0.037675	-1.202887	-0.727592
C	4.702936	1.406366	1.529266
C	4.798622	1.416310	-0.987852
C	-1.206788	2.771327	-1.959751
C	0.870536	-0.357669	-0.212474
C	2.319387	-0.432966	-0.412560
C	0.186819	-2.373073	-1.616547
C	-4.144795	-1.787997	0.559951
H	4.781722	-0.324281	0.271343
H	-3.250142	2.301169	-1.460464
H	-2.320260	0.939504	-2.048530
H	-1.864172	2.175556	0.619581
H	4.368194	0.859774	2.411852
H	4.265850	2.406224	1.555922
H	5.785439	1.513341	1.597645
H	4.542912	0.883353	-1.903503
H	5.883289	1.528581	-0.966747
H	4.360388	2.414917	-1.034362
H	-1.469716	3.100092	-2.965585
H	-1.114720	3.661735	-1.335409
H	-0.232213	2.284444	-2.004250
H	0.545584	0.454070	0.423291
H	1.222088	-2.478660	-1.914430
H	-0.428342	-2.279779	-2.513568
H	-0.125219	-3.287819	-1.107292
H	-5.225338	-1.733920	0.450760
H	-3.758417	-2.569388	-0.095100
H	-3.906017	-2.033902	1.595833

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	1.921811
P2	O3	1.645224
P2	O5	1.598644
P2	N7	1.631065
O3	C10	1.357643
O4	C8	1.441765
O4	C15	1.331382
O5	C17	1.429497
O6	C15	1.211752
N7	C9	1.458352
N7	H21	1.010617
C8	C11	1.514243
C8	C12	1.516590
C8	H18	1.092723
C9	H20	1.090011
C9	C13	1.515647
C9	H19	1.092937
C10	C16	1.486598
C10	C14	1.343349
C11	H22	1.090767
C11	H24	1.089923
C11	H23	1.091545
C12	H26	1.090666
C12	H27	1.091526
C12	H25	1.089884
C13	H30	1.090336
C13	H28	1.090376
C13	H29	1.091378
C14	C15	1.464539
C14	H31	1.081069
C16	H34	1.092460
C16	H32	1.082435
C16	H33	1.091684
C17	H35	1.087391
C17	H37	1.091117
C17	H36	1.090391

Solvation input


CPCM Dielectric	-0.02479620Eh
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	-1488.53264191	Eh
Nuclear Repulsion	1611.85350972	Eh
Electronic Energy	-3100.38615163	Eh
One Electron Energy	-5249.19884941	Eh
Two Electron Energy	2148.81269779	Eh
Potential Energy	-2972.28287103	Eh
Kinetic Energy	1483.75022912	Eh
Virial Ratio	2.00322319
Dispersion correction	-0.016671077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.57389	-14.50826	-0.93437
y	8.80837	-7.81122	0.99714
z	-10.78983	9.56598	-1.22386
μ [Debye]			4.66277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53264191	Eh
Final Single Point Energy	-1488.54931298
CPCM Dielectric	-0.0247962	Eh
Nuclear Repulsion	1611.85350972	Eh
Dispersion correction	-0.016671077	Eh

Report data

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