Phosphamidon_Z_CONF16_octanol

Title:	Phosphamidon_Z_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395942
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_Z_CONF16_octanol
Cl	-0.350953	-1.553203	1.371226
P	2.237226	-0.052038	-0.439789
O	1.431152	0.690887	0.745943
O	-2.817198	0.730178	1.904071
O	3.326491	1.070970	-0.732415
O	2.995958	-1.249876	0.267317
O	1.419980	-0.504407	-1.577772
N	-2.966742	-0.038479	-0.220168
C	-4.411540	0.150334	-0.253260
C	-2.351283	-0.603244	-1.414475
C	-2.296152	0.278884	0.892744
C	-5.171209	-1.046751	0.290462
C	-2.057998	0.433773	-2.482049
C	-0.814104	0.038627	0.878885
C	0.090496	0.976458	0.623595
C	-0.206032	2.378469	0.233618
C	4.272407	0.861983	-1.790846
C	3.812940	-1.078628	1.430504
H	-4.670615	1.050953	0.302045
H	-4.694715	0.334333	-1.290244
H	-1.437321	-1.132701	-1.153971
H	-3.033367	-1.361787	-1.803384
H	-4.938900	-1.224267	1.340607
H	-6.245119	-0.874273	0.210897
H	-4.939304	-1.954393	-0.268666
H	-1.313775	1.154214	-2.143447
H	-1.668250	-0.054369	-3.375785
H	-2.955669	0.982682	-2.770598
H	0.234897	3.070030	0.954184
H	0.228970	2.601775	-0.743019
H	-1.272931	2.581607	0.184036
H	3.769105	0.690080	-2.742591
H	4.932349	0.021152	-1.573755
H	4.867160	1.768713	-1.864287
H	3.194978	-0.941684	2.317579
H	4.496441	-0.234863	1.331035
H	4.395728	-1.989608	1.541331

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	1.729402
P2	O6	1.584452
P2	O7	1.472255
P2	O5	1.591627
P2	O3	1.614823
O3	C15	1.376183
O4	C11	1.223903
O5	C17	1.434820
O6	C18	1.431709
N8	C9	1.457459
N8	C10	1.457436
N8	C11	1.337529
C9	H20	1.090587
C9	H19	1.089311
C9	C12	1.518467
C10	H22	1.091731
C10	H21	1.087894
C10	C13	1.516949
C11	C14	1.501460
C12	H25	1.090971
C12	H23	1.090084
C12	H24	1.090579
C13	H26	1.089750
C13	H28	1.091043
C13	H27	1.090390
C14	C15	1.327781
C15	C16	1.485142
C16	H29	1.091737
C16	H30	1.092205
C16	H31	1.087197
C17	H32	1.090267
C17	H34	1.086869
C17	H33	1.090710
C18	H36	1.090416
C18	H37	1.087110
C18	H35	1.089740

Solvation input


CPCM Dielectric	-0.03625082Eh
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	-1625.17960765	Eh
Nuclear Repulsion	1839.74965757	Eh
Electronic Energy	-3464.92926523	Eh
One Electron Energy	-5893.09731813	Eh
Two Electron Energy	2428.16805290	Eh
Potential Energy	-3245.28711517	Eh
Kinetic Energy	1620.10750752	Eh
Virial Ratio	2.00313072
Dispersion correction	-0.019794794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.61690	13.15914	1.54224
y	6.98913	-6.40812	0.58101
z	-12.84239	11.45350	-1.38889
μ [Debye]			5.47821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17960765	Eh
Final Single Point Energy	-1625.19940245
CPCM Dielectric	-0.03625082	Eh
Nuclear Repulsion	1839.74965757	Eh
Dispersion correction	-0.019794794	Eh

Report data

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