Dicrotophos_CONF97_octanol

Title:	Dicrotophos_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385091
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H16NO5P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Dicrotophos_CONF97_octanol
P	-2.197667	0.297398	-0.195327
O	-0.841876	0.854875	-0.847444
O	-2.126556	-1.238965	-0.577638
O	-1.982953	0.258129	1.380896
O	-3.351826	1.089514	-0.654686
O	2.411543	-1.132654	1.592354
N	3.471645	0.041084	-0.015959
C	0.399182	0.243390	-0.725809
C	1.086972	0.380598	0.402197
C	2.381780	-0.295357	0.695305
C	0.819299	-0.454048	-1.969294
C	4.720783	-0.647937	0.234515
C	3.561693	1.177639	-0.906143
C	-3.167879	-2.145874	-0.191691
C	-2.227216	1.435115	2.160768
H	0.656897	0.916093	1.241201
H	1.775109	-0.958018	-1.851779
H	0.080068	-1.200321	-2.264682
H	0.906565	0.256518	-2.794369
H	4.550406	-1.684442	0.513133
H	5.321401	-0.636622	-0.673946
H	5.295573	-0.164489	1.028712
H	4.388210	1.821079	-0.597520
H	3.747256	0.861724	-1.934359
H	2.655156	1.774171	-0.885223
H	-3.161577	-2.311936	0.885324
H	-2.967124	-3.086204	-0.698566
H	-4.147351	-1.779117	-0.499325
H	-1.663193	2.291867	1.789674
H	-1.900402	1.212306	3.173095
H	-3.288812	1.680715	2.173328

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
P1	O4	1.591265
P1	O2	1.604433
P1	O5	1.473276
P1	O3	1.584812
O2	C8	1.388861
O3	C14	1.433804
O4	C15	1.432885
O6	C10	1.227456
N7	C13	1.446476
N7	C12	1.448390
N7	C10	1.344208
C8	C9	1.328262
C8	C11	1.486329
C9	H16	1.084273
C9	C10	1.489750
C11	H17	1.086908
C11	H19	1.092368
C11	H18	1.091164
C12	H22	1.093094
C12	H20	1.086738
C12	H21	1.089115
C13	H25	1.085402
C13	H24	1.091542
C13	H23	1.091968
C14	H26	1.089760
C14	H28	1.090190
C14	H27	1.086943
C15	H29	1.090806
C15	H30	1.086857
C15	H31	1.089708

Solvation input


CPCM Dielectric	-0.03914261Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1086.93175010	Eh
Nuclear Repulsion	1257.40791650	Eh
Electronic Energy	-2344.33966659	Eh
One Electron Energy	-3989.82860465	Eh
Two Electron Energy	1645.48893806	Eh
Potential Energy	-2169.82177432	Eh
Kinetic Energy	1082.89002422	Eh
Virial Ratio	2.00373235
Dispersion correction	-0.013576446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.00777	-12.54234	1.46543
y	-1.35524	1.59080	0.23556
z	-1.30153	0.77635	-0.52518
μ [Debye]			4.00184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.9317501	Eh
Final Single Point Energy	-1086.94532654
CPCM Dielectric	-0.03914261	Eh
Nuclear Repulsion	1257.4079165	Eh
Dispersion correction	-0.013576446	Eh

Report data

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