Dicrotophos_CONF8_octanol

Title:	Dicrotophos_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385096
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_CONF8_octanol
P	-1.818411	0.568982	0.274665
O	-0.847228	-0.451234	1.047196
O	-2.310514	-0.351341	-0.928846
O	-3.011733	0.710824	1.304515
O	-1.268489	1.880620	-0.111643
O	3.265675	-1.463551	0.310355
N	3.392575	0.580862	-0.648398
C	0.362098	-0.888331	0.522641
C	1.381999	-0.032621	0.502705
C	2.750701	-0.379723	0.045576
C	0.307735	-2.306600	0.087100
C	4.784103	0.430175	-1.011743
C	2.778198	1.819844	-1.077174
C	-2.995141	0.226288	-2.047639
C	-3.689463	-0.416774	1.872950
H	1.218818	0.971583	0.875431
H	-0.497284	-2.451646	-0.634708
H	1.238194	-2.635929	-0.362322
H	0.094795	-2.954498	0.940327
H	4.895786	0.319075	-2.092443
H	5.346169	1.313692	-0.703620
H	5.221163	-0.437879	-0.529055
H	3.008776	2.644763	-0.398556
H	3.158562	2.081361	-2.064638
H	1.698250	1.731363	-1.163266
H	-3.184104	-0.581822	-2.747944
H	-2.385969	0.985203	-2.536472
H	-3.946402	0.663344	-1.745944
H	-3.973483	-1.144647	1.112769
H	-4.590250	-0.034099	2.345769
H	-3.070052	-0.900765	2.627382

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	O3	1.592984
P1	O5	1.473785
P1	O4	1.582633
P1	O2	1.606500
O2	C8	1.388770
O3	C14	1.433202
O4	C15	1.433148
O6	C10	1.228816
N7	C12	1.446055
N7	C13	1.447890
N7	C10	1.347711
C8	C11	1.484634
C8	C9	1.331479
C9	C10	1.484181
C9	H16	1.083503
C11	H18	1.084524
C11	H17	1.090917
C11	H19	1.092296
C12	H21	1.091540
C12	H20	1.092121
C12	H22	1.085139
C13	H24	1.090024
C13	H25	1.086981
C13	H23	1.092785
C14	H27	1.089036
C14	H28	1.089466
C14	H26	1.085899
C15	H31	1.089534
C15	H29	1.090111
C15	H30	1.086929

Solvation input


CPCM Dielectric	-0.03401422Eh
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	-1086.93346022	Eh
Nuclear Repulsion	1250.30031490	Eh
Electronic Energy	-2337.23377513	Eh
One Electron Energy	-3975.84915057	Eh
Two Electron Energy	1638.61537544	Eh
Potential Energy	-2169.82156450	Eh
Kinetic Energy	1082.88810428	Eh
Virial Ratio	2.00373571
Dispersion correction	-0.012810613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.73638	-7.25473	-1.51835
y	-1.61930	1.53535	-0.08396
z	-7.16138	6.06626	-1.09512
μ [Debye]			4.76323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.93346022	Eh
Final Single Point Energy	-1086.94627084
CPCM Dielectric	-0.03401422	Eh
Nuclear Repulsion	1250.3003149	Eh
Dispersion correction	-0.012810613	Eh

Report data

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