Propetamphos_CONF16_octanol

Title:	Propetamphos_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394871
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_CONF16_octanol
S	-2.422187	0.008355	1.944500
P	-2.332546	-0.173413	0.030790
O	-0.825126	-0.081511	-0.601520
O	3.670572	0.521557	-0.375429
O	-2.772782	-1.580490	-0.598147
O	3.143336	-1.546529	0.290578
N	-3.191058	0.943638	-0.811133
C	5.084697	0.276362	-0.204310
C	-3.369064	2.322247	-0.361453
C	0.318080	-0.709518	-0.195127
C	5.478202	0.471267	1.246922
C	5.797227	1.238694	-1.129888
C	-2.130318	3.188483	-0.493051
C	1.438555	0.011405	-0.360733
C	2.804680	-0.451306	-0.102524
C	0.177180	-2.100878	0.304257
C	-4.071900	-2.108987	-0.319514
H	5.305983	-0.747958	-0.513109
H	-3.707919	2.299765	0.674079
H	-4.187750	2.740044	-0.947725
H	-3.175315	0.833916	-1.819165
H	4.966782	-0.225587	1.910678
H	5.263968	1.487927	1.581441
H	6.549837	0.301947	1.359650
H	5.596491	2.278466	-0.865807
H	5.508288	1.083179	-2.170065
H	6.873609	1.079551	-1.060184
H	-2.355877	4.214512	-0.198175
H	-1.322287	2.832381	0.147832
H	-1.765226	3.210441	-1.520982
H	1.337519	1.021398	-0.739352
H	1.134551	-2.524803	0.579415
H	-0.273624	-2.733303	-0.462240
H	-0.471924	-2.132402	1.181642
H	-4.105641	-3.105438	-0.753577
H	-4.248630	-2.182241	0.754656
H	-4.851534	-1.494720	-0.771793

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	1.924412
P2	O5	1.602883
P2	O3	1.637247
P2	N7	1.641243
O3	C10	1.366187
O4	C15	1.330680
O4	C8	1.445390
O5	C17	1.429914
O6	C15	1.211912
N7	H21	1.014108
N7	C9	1.460979
C8	H18	1.092500
C8	C11	1.516215
C8	C12	1.513432
C9	H19	1.089796
C9	C13	1.517292
C9	H20	1.090191
C10	C14	1.342617
C10	C16	1.484965
C11	H24	1.090770
C11	H23	1.091511
C11	H22	1.089829
C12	H27	1.090313
C12	H25	1.091403
C12	H26	1.090706
C13	H30	1.091062
C13	H28	1.091130
C13	H29	1.091079
C14	C15	1.465289
C14	H31	1.083350
C16	H33	1.091194
C16	H32	1.082582
C16	H34	1.091849
C17	H36	1.091073
C17	H37	1.090738
C17	H35	1.087411

Solvation input


CPCM Dielectric	-0.02455897Eh
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	-1488.53022962	Eh
Nuclear Repulsion	1579.02734680	Eh
Electronic Energy	-3067.55757642	Eh
One Electron Energy	-5183.74197637	Eh
Two Electron Energy	2116.18439995	Eh
Potential Energy	-2972.26178107	Eh
Kinetic Energy	1483.73155145	Eh
Virial Ratio	2.00323420
Dispersion correction	-0.016174809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.03345	-14.12702	-1.09357
y	7.90496	-7.17241	0.73255
z	-4.04486	2.17186	-1.87300
μ [Debye]			5.81880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53022962	Eh
Final Single Point Energy	-1488.54640442
CPCM Dielectric	-0.02455897	Eh
Nuclear Repulsion	1579.0273468	Eh
Dispersion correction	-0.016174809	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License