Phosphamidon_E_CONF67_octanol

Title:	Phosphamidon_E_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381130
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19ClNO5P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Phosphamidon_E_CONF67_octanol
Cl	-1.968986	-2.316570	-0.862333
P	2.172872	0.408873	0.624727
O	0.613387	0.076940	0.864368
O	-0.793407	0.578819	-2.092476
O	2.837030	-0.351432	1.850253
O	2.629851	-0.464550	-0.618677
O	2.389101	1.862124	0.536974
N	-2.275219	1.098925	-0.468214
C	-2.642680	2.344763	-1.129814
C	-2.999677	0.763306	0.749290
C	-1.353458	0.315634	-1.035142
C	-3.714812	2.150777	-2.188609
C	-2.471205	1.479873	1.978594
C	-1.019417	-0.972383	-0.336322
C	-0.015120	-1.103450	0.524751
C	0.448421	-2.342257	1.199963
C	4.256590	-0.299771	2.043277
C	2.665837	0.068768	-1.951422
H	-2.995416	3.033188	-0.361620
H	-1.752697	2.798486	-1.564254
H	-4.048620	1.020483	0.587598
H	-2.978246	-0.313007	0.908230
H	-3.984403	3.112406	-2.626763
H	-3.369719	1.502975	-2.994384
H	-4.620265	1.714885	-1.763864
H	-1.439221	1.203350	2.189006
H	-2.514738	2.563871	1.865825
H	-3.073856	1.215334	2.847440
H	-0.257077	-3.156822	1.063138
H	1.411882	-2.673317	0.807456
H	0.564665	-2.171627	2.270515
H	4.781175	-0.820807	1.241872
H	4.463147	-0.799875	2.985972
H	4.611696	0.729313	2.102366
H	3.168574	1.034109	-1.980021
H	1.660776	0.169058	-2.352723
H	3.226328	-0.640127	-2.553709

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.727775
P2	O5	1.587792
P2	O3	1.612328
P2	O7	1.471868
P2	O6	1.586742
O3	C15	1.379740
O4	C11	1.225104
O5	C17	1.433554
O6	C18	1.435943
N8	C11	1.335888
N8	C10	1.455952
N8	C9	1.457688
C9	H20	1.089345
C9	H19	1.090171
C9	C12	1.519258
C10	C13	1.517873
C10	H21	1.092047
C10	H22	1.088196
C11	C14	1.502971
C12	H24	1.089959
C12	H23	1.090591
C12	H25	1.090988
C13	H27	1.090717
C13	H26	1.088912
C13	H28	1.089983
C14	C15	1.329375
C15	C16	1.485067
C16	H29	1.086262
C16	H31	1.090279
C16	H30	1.091751
C17	H34	1.090232
C17	H33	1.086942
C17	H32	1.090375
C18	H35	1.088782
C18	H36	1.086852
C18	H37	1.086017

Solvation input


CPCM Dielectric	-0.03231319Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17855426	Eh
Nuclear Repulsion	1842.35746878	Eh
Electronic Energy	-3467.53602304	Eh
One Electron Energy	-5898.23982722	Eh
Two Electron Energy	2430.70380418	Eh
Potential Energy	-3245.29006337	Eh
Kinetic Energy	1620.11150911	Eh
Virial Ratio	2.00312759
Dispersion correction	-0.019716939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.85013	5.62028	-0.22985
y	11.09961	-12.19842	-1.09880
z	3.53959	-2.18972	1.34987
μ [Debye]			4.46255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17855426	Eh
Final Single Point Energy	-1625.1982712
CPCM Dielectric	-0.03231319	Eh
Nuclear Repulsion	1842.35746878	Eh
Dispersion correction	-0.019716939	Eh

Report data

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