Dicrotophos_CONF13_octanol

Title:	Dicrotophos_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385131
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_CONF13_octanol
P	-2.133274	0.317282	-0.251065
O	-0.695391	0.052616	0.415404
O	-2.745169	-1.152300	-0.252487
O	-2.861990	1.127365	0.898105
O	-2.160632	1.034949	-1.536870
O	3.164021	-1.619168	-0.304694
N	3.940131	0.448085	0.147940
C	0.459948	-0.409119	-0.176840
C	1.590381	0.019774	0.389987
C	2.946174	-0.455675	0.029655
C	0.299843	-1.330199	-1.332916
C	5.318092	0.030231	0.005739
C	3.731018	1.869017	0.327545
C	-3.960243	-1.414303	-0.967985
C	-2.933341	0.675952	2.255452
H	1.507074	0.726799	1.207758
H	-0.314997	-0.880071	-2.114020
H	1.258517	-1.580823	-1.773116
H	-0.183738	-2.258706	-1.023674
H	5.441306	-1.015052	0.277156
H	5.680064	0.167736	-1.016884
H	5.943757	0.627278	0.669581
H	3.885517	2.177755	1.364496
H	4.437443	2.417616	-0.296268
H	2.733786	2.170281	0.018605
H	-4.768603	-0.759416	-0.639021
H	-4.232532	-2.444520	-0.751583
H	-3.813398	-1.300157	-2.041872
H	-1.972178	0.796669	2.754889
H	-3.249333	-0.365428	2.322056
H	-3.671707	1.298870	2.754112

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	1.583620
P1	O2	1.606778
P1	O5	1.472783
P1	O3	1.591882
O2	C8	1.377955
O3	C14	1.434220
O4	C15	1.432220
O6	C10	1.230025
N7	C13	1.447423
N7	C12	1.446928
N7	C10	1.348601
C8	C11	1.486786
C8	C9	1.335335
C9	C10	1.481238
C9	H16	1.084239
C11	H18	1.084271
C11	H17	1.091223
C11	H19	1.091607
C12	H21	1.093476
C12	H20	1.086952
C12	H22	1.090233
C13	H23	1.092912
C13	H25	1.086589
C13	H24	1.090477
C14	H27	1.087345
C14	H26	1.091119
C14	H28	1.089874
C15	H30	1.090302
C15	H29	1.089883
C15	H31	1.087140

Solvation input


CPCM Dielectric	-0.03597369Eh
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	-1086.93282393	Eh
Nuclear Repulsion	1228.50304705	Eh
Electronic Energy	-2315.43587098	Eh
One Electron Energy	-3932.17884477	Eh
Two Electron Energy	1616.74297379	Eh
Potential Energy	-2169.80086734	Eh
Kinetic Energy	1082.86804341	Eh
Virial Ratio	2.00375372
Dispersion correction	-0.012307426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.83884	-10.32366	-0.48481
y	-0.18514	0.68585	0.50071
z	2.42404	-0.82153	1.60252
μ [Debye]			4.44184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1086.93282393	Eh
Final Single Point Energy	-1086.94513136
CPCM Dielectric	-0.03597369	Eh
Nuclear Repulsion	1228.50304705	Eh
Dispersion correction	-0.012307426	Eh

Report data

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