Propetamphos_CONF72_octanol

Title:	Propetamphos_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394722
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_CONF72_octanol
S	-2.459883	-1.752894	-0.233076
P	-2.006016	0.110485	-0.401721
O	-0.946332	0.666796	0.708838
O	3.460036	0.090822	-0.423082
O	-1.210281	0.533888	-1.728514
O	2.946934	-1.135726	1.376982
N	-3.271848	1.152078	-0.319243
C	4.846156	-0.306759	-0.380106
C	-4.442832	0.921156	0.518988
C	0.216408	0.014247	1.053508
C	5.603592	0.590686	0.579180
C	5.360107	-0.205311	-1.800025
C	-4.203306	1.159517	1.998793
C	1.288329	0.205511	0.275770
C	2.621380	-0.364183	0.503003
C	0.076544	-0.760128	2.310566
C	-1.736296	0.187443	-3.010793
H	4.909908	-1.344873	-0.046221
H	-4.785175	-0.099813	0.349775
H	-5.231466	1.578199	0.151370
H	-3.039354	2.128980	-0.456283
H	6.656590	0.307658	0.594220
H	5.228593	0.510079	1.599701
H	5.542030	1.635865	0.270348
H	4.796199	-0.849144	-2.476233
H	6.402157	-0.522783	-1.834778
H	5.309762	0.818748	-2.174157
H	-5.131693	1.034870	2.557845
H	-3.476812	0.453870	2.404831
H	-3.835073	2.169712	2.184433
H	1.191076	0.848155	-0.589612
H	1.018946	-1.156589	2.668705
H	-0.616396	-1.590247	2.152570
H	-0.358535	-0.125054	3.085041
H	-1.921219	-0.885281	-3.087333
H	-2.662296	0.727272	-3.216733
H	-0.986706	0.471371	-3.746391

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	1.925258
P2	O3	1.632714
P2	O5	1.604009
P2	N7	1.641356
O3	C10	1.377164
O4	C8	1.442653
O4	C15	1.329664
O5	C17	1.428620
O6	C15	1.210415
N7	C9	1.458479
N7	H21	1.013494
C8	H18	1.092348
C8	C12	1.513475
C8	C11	1.516360
C9	C13	1.517897
C9	H20	1.090317
C9	H19	1.090050
C10	C14	1.338086
C10	C16	1.483042
C11	H22	1.090475
C11	H23	1.090222
C11	H24	1.091589
C12	H26	1.089892
C12	H25	1.090766
C12	H27	1.091424
C13	H30	1.091124
C13	H28	1.090861
C13	H29	1.091145
C14	H31	1.082283
C14	C15	1.467382
C16	H34	1.091982
C16	H32	1.083313
C16	H33	1.092807
C17	H35	1.091234
C17	H37	1.087936
C17	H36	1.091468

Solvation input


CPCM Dielectric	-0.02439761Eh
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	-1488.53018517	Eh
Nuclear Repulsion	1594.13311982	Eh
Electronic Energy	-3082.66330500	Eh
One Electron Energy	-5214.07105435	Eh
Two Electron Energy	2131.40774936	Eh
Potential Energy	-2972.28392958	Eh
Kinetic Energy	1483.75374441	Eh
Virial Ratio	2.00321916
Dispersion correction	-0.016298934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.98482	-10.55453	-0.56972
y	6.37267	-4.22869	2.14398
z	0.75762	-1.73335	-0.97573
μ [Debye]			6.16001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53018517	Eh
Final Single Point Energy	-1488.54648411
CPCM Dielectric	-0.02439761	Eh
Nuclear Repulsion	1594.13311982	Eh
Dispersion correction	-0.016298934	Eh

Report data

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