Propetamphos_CONF48_octanol

Title:	Propetamphos_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394751
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_CONF48_octanol
S	-2.874668	-1.978262	1.103542
P	-2.414054	-0.381360	0.136070
O	-0.841673	-0.249579	-0.316703
O	3.651588	0.012197	-0.757648
O	-3.042563	-0.237915	-1.330190
O	3.126516	-0.248291	1.401507
N	-2.772408	1.020585	0.890131
C	5.063697	0.084372	-0.467883
C	-2.569367	2.358631	0.343914
C	0.292488	-0.239375	0.433929
C	5.435301	1.484987	-0.020975
C	5.776288	-0.321067	-1.740636
C	-3.819503	2.949469	-0.279839
C	1.424168	-0.171455	-0.288727
C	2.785598	-0.143633	0.242422
C	0.151928	-0.294852	1.911282
C	-2.916364	-1.277179	-2.302263
H	5.302576	-0.632041	0.321894
H	-1.762405	2.321346	-0.388162
H	-2.214504	2.997240	1.154526
H	-3.410958	0.948081	1.669794
H	4.930103	1.772706	0.900836
H	5.195424	2.220744	-0.790594
H	6.508581	1.535713	0.166509
H	5.558144	0.364726	-2.561151
H	5.500931	-1.329995	-2.050377
H	6.853819	-0.309934	-1.575109
H	-4.636396	2.997996	0.442016
H	-3.622445	3.965616	-0.624578
H	-4.156509	2.364505	-1.135469
H	1.331665	-0.127491	-1.367241
H	1.106757	-0.160206	2.404017
H	-0.261088	-1.257731	2.217167
H	-0.532664	0.476959	2.265344
H	-3.603879	-1.038735	-3.110192
H	-1.902444	-1.325189	-2.700871
H	-3.185136	-2.247568	-1.882116

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	1.923087
P2	O5	1.601724
P2	O3	1.641570
P2	N7	1.631709
O3	C10	1.360101
O4	C15	1.332052
O4	C8	1.443338
O5	C17	1.428608
O6	C15	1.212706
N7	H21	1.010385
N7	C9	1.459433
C8	C11	1.516423
C8	H18	1.092730
C8	C12	1.513957
C9	H20	1.091257
C9	H19	1.090189
C9	C13	1.516904
C10	C16	1.485061
C10	C14	1.344449
C11	H24	1.090712
C11	H22	1.089836
C11	H23	1.091418
C12	H27	1.090228
C12	H26	1.090732
C12	H25	1.091395
C13	H29	1.090977
C13	H30	1.089889
C13	H28	1.091212
C14	C15	1.461638
C14	H31	1.083366
C16	H33	1.091459
C16	H32	1.082874
C16	H34	1.090742
C17	H36	1.090517
C17	H35	1.087328
C17	H37	1.091062

Solvation input


CPCM Dielectric	-0.02398781Eh
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	-1488.53032372	Eh
Nuclear Repulsion	1574.70284170	Eh
Electronic Energy	-3063.23316541	Eh
One Electron Energy	-5174.66884673	Eh
Two Electron Energy	2111.43568132	Eh
Potential Energy	-2972.27601866	Eh
Kinetic Energy	1483.74569495	Eh
Virial Ratio	2.00322470
Dispersion correction	-0.016185290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.89302	-15.15354	-0.26051
y	13.45331	-11.67764	1.77568
z	-6.60453	5.45601	-1.14852
μ [Debye]			5.41587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53032372	Eh
Final Single Point Energy	-1488.54650901
CPCM Dielectric	-0.02398781	Eh
Nuclear Repulsion	1574.7028417	Eh
Dispersion correction	-0.016185290	Eh

Report data

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