Propetamphos_CONF378_octanol

Title:	Propetamphos_CONF378_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394780
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_CONF378_octanol
S	-1.813258	0.191551	2.330237
P	-2.113073	0.083153	0.431146
O	-1.039008	-0.854557	-0.375330
O	3.163288	-0.228150	0.088824
O	-3.445798	-0.659060	-0.057126
O	2.851778	1.511650	-1.277957
N	-2.128967	1.527789	-0.329870
C	4.583275	0.031516	0.195644
C	-2.386821	1.744459	-1.748919
C	0.319306	-0.792494	-0.163498
C	5.316907	-0.529316	-1.006878
C	5.029521	-0.609823	1.491671
C	-3.820019	2.143221	-2.046835
C	0.982407	0.241165	-0.698940
C	2.414640	0.562513	-0.663221
C	0.801273	-1.962794	0.611732
C	-3.731127	-2.002927	0.335185
H	4.737838	1.111344	0.254830
H	-2.123063	0.839213	-2.296406
H	-1.702698	2.520076	-2.097498
H	-2.226200	2.334444	0.270266
H	6.387180	-0.351962	-0.893499
H	5.005872	-0.058045	-1.938807
H	5.165147	-1.606517	-1.095145
H	6.090013	-0.411613	1.648374
H	4.893094	-1.692669	1.474528
H	4.487919	-0.205366	2.347559
H	-3.939209	2.350320	-3.111226
H	-4.520641	1.353087	-1.777461
H	-4.099450	3.046271	-1.501703
H	0.412091	0.965394	-1.266785
H	1.879607	-2.056879	0.626922
H	0.377358	-2.876979	0.192317
H	0.441046	-1.887252	1.641062
H	-4.776723	-2.186645	0.099490
H	-3.113122	-2.713854	-0.214077
H	-3.580130	-2.145776	1.406533

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	1.925665
P2	O3	1.638084
P2	O5	1.601701
P2	N7	1.632903
O3	C10	1.376133
O4	C15	1.323327
O4	C8	1.447481
O5	C17	1.428740
O6	C15	1.212374
N7	C9	1.458470
N7	H21	1.010104
C8	H18	1.092438
C8	C11	1.516182
C8	C12	1.513320
C9	H19	1.090312
C9	C13	1.517176
C9	H20	1.091381
C10	C16	1.484209
C10	C14	1.339721
C11	H22	1.090777
C11	H24	1.091414
C11	H23	1.089647
C12	H25	1.090177
C12	H26	1.091541
C12	H27	1.090625
C13	H28	1.090882
C13	H29	1.089837
C13	H30	1.091215
C14	C15	1.468275
C14	H31	1.082689
C16	H33	1.091488
C16	H32	1.082537
C16	H34	1.093156
C17	H35	1.087463
C17	H37	1.091326
C17	H36	1.090429

Solvation input


CPCM Dielectric	-0.02531982Eh
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	-1488.52963853	Eh
Nuclear Repulsion	1606.31757622	Eh
Electronic Energy	-3094.84721475	Eh
One Electron Energy	-5237.98219709	Eh
Two Electron Energy	2143.13498234	Eh
Potential Energy	-2972.26121094	Eh
Kinetic Energy	1483.73157241	Eh
Virial Ratio	2.00323378
Dispersion correction	-0.017263621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.44916	-11.76561	-0.31645
y	-4.07016	2.98971	-1.08045
z	-6.75986	6.02769	-0.73217
μ [Debye]			3.41358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52963853	Eh
Final Single Point Energy	-1488.54690215
CPCM Dielectric	-0.02531982	Eh
Nuclear Repulsion	1606.31757622	Eh
Dispersion correction	-0.017263621	Eh

Report data

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