Propetamphos_CONF163_octanol

Title:	Propetamphos_CONF163_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394870
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_CONF163_octanol
S	-1.194729	1.943401	0.219220
P	-2.066955	0.242694	0.008936
O	-1.074286	-1.050611	-0.121185
O	3.314801	-0.517057	0.969511
O	-2.944086	-0.257322	1.260517
O	3.134739	-1.056690	-1.196439
N	-3.046530	0.103383	-1.301845
C	4.751257	-0.400664	0.905629
C	-3.899729	1.188093	-1.775488
C	0.187800	-0.993973	-0.662413
C	5.246792	-0.618985	2.319504
C	5.138938	0.960822	0.361867
C	-5.116597	1.451740	-0.906911
C	1.195137	-0.870248	0.207379
C	2.625311	-0.833838	-0.121287
C	0.211986	-1.106067	-2.141339
C	-2.343363	-0.390719	2.551485
H	5.144377	-1.186897	0.256385
H	-4.207310	0.927047	-2.788249
H	-3.290030	2.087776	-1.859284
H	-3.405543	-0.827011	-1.480854
H	4.964504	-1.603156	2.695622
H	4.853755	0.137247	3.001590
H	6.334562	-0.555404	2.342532
H	6.225403	1.055018	0.352801
H	4.739043	1.761432	0.986841
H	4.789277	1.113060	-0.659257
H	-5.725936	0.553872	-0.793016
H	-4.830989	1.796299	0.088203
H	-5.741988	2.224876	-1.355533
H	0.947435	-0.772624	1.257211
H	-0.326589	-2.002295	-2.456227
H	1.219912	-1.149258	-2.536884
H	-0.300034	-0.251431	-2.590384
H	-1.784409	0.505192	2.827230
H	-3.150924	-0.535903	3.265551
H	-1.679767	-1.255545	2.589115

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	1.922863
P2	O5	1.608052
P2	O3	1.635531
P2	N7	1.642292
O3	C10	1.374408
O4	C8	1.442579
O4	C15	1.328754
O5	C17	1.430126
O6	C15	1.210426
N7	H21	1.013197
N7	C9	1.459069
C8	C11	1.514022
C8	C12	1.516449
C8	H18	1.092805
C9	C13	1.518125
C9	H20	1.090039
C9	H19	1.090154
C10	C16	1.483365
C10	C14	1.336628
C11	H23	1.091607
C11	H24	1.089870
C11	H22	1.090754
C12	H25	1.090578
C12	H27	1.090015
C12	H26	1.091552
C13	H29	1.091121
C13	H28	1.091070
C13	H30	1.090924
C14	C15	1.467905
C14	H31	1.083067
C16	H34	1.092799
C16	H33	1.083622
C16	H32	1.091990
C17	H35	1.091385
C17	H37	1.090734
C17	H36	1.087715

Solvation input


CPCM Dielectric	-0.02511332Eh
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	-1488.52949808	Eh
Nuclear Repulsion	1594.32726772	Eh
Electronic Energy	-3082.85676581	Eh
One Electron Energy	-5214.40442444	Eh
Two Electron Energy	2131.54765863	Eh
Potential Energy	-2972.27059542	Eh
Kinetic Energy	1483.74109734	Eh
Virial Ratio	2.00322725
Dispersion correction	-0.016572417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.71304	-7.85615	-1.14311
y	1.08426	-2.03248	-0.94822
z	1.94137	-1.58475	0.35662
μ [Debye]			3.88239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52949808	Eh
Final Single Point Energy	-1488.5460705
CPCM Dielectric	-0.02511332	Eh
Nuclear Repulsion	1594.32726772	Eh
Dispersion correction	-0.016572417	Eh

Report data

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