Phosphamidon_Z_CONF184_octanol

Title:	Phosphamidon_Z_CONF184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395924
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_CONF184_octanol
Cl	-0.479672	-1.499190	1.538882
P	2.795647	0.842952	-0.074442
O	1.402308	0.014838	-0.002971
O	-2.524653	1.348580	1.270415
O	3.793557	-0.244076	0.501408
O	3.193295	0.917671	-1.601811
O	2.757380	2.169073	0.562273
N	-3.160072	-0.364249	-0.061480
C	-4.555134	0.056349	-0.015060
C	-2.837208	-1.456787	-0.968429
C	-2.250042	0.354179	0.610849
C	-4.877762	1.149087	-1.020278
C	-3.262452	-2.820718	-0.454737
C	-0.825785	-0.114929	0.560741
C	0.140213	0.528646	-0.090829
C	-0.087360	1.713816	-0.963689
C	3.750436	-0.634978	1.881728
C	3.276188	-0.233468	-2.452187
H	-5.170821	-0.821147	-0.212694
H	-4.799157	0.381909	0.995549
H	-3.326315	-1.253079	-1.924308
H	-1.768483	-1.450145	-1.174172
H	-5.940925	1.389266	-0.979308
H	-4.322734	2.063953	-0.813912
H	-4.650736	0.833560	-2.039705
H	-2.781416	-3.060232	0.492808
H	-4.341819	-2.888590	-0.314787
H	-2.980700	-3.586634	-1.178208
H	-1.145978	1.887518	-1.140287
H	0.327770	2.620304	-0.521338
H	0.384413	1.565271	-1.936753
H	2.841733	-1.196232	2.098687
H	3.810803	0.231140	2.540536
H	4.613556	-1.272647	2.053031
H	2.389794	-0.862737	-2.370177
H	4.163636	-0.821758	-2.221945
H	3.349737	0.137325	-3.471173

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	1.729952
P2	O7	1.471553
P2	O6	1.580052
P2	O5	1.584000
P2	O3	1.622429
O3	C15	1.365504
O4	C11	1.224448
O5	C17	1.435252
O6	C18	1.433573
N8	C9	1.457826
N8	C10	1.456172
N8	C11	1.340269
C9	H20	1.089434
C9	C12	1.519417
C9	H19	1.090013
C10	C13	1.518229
C10	H22	1.088369
C10	H21	1.092899
C11	C14	1.500360
C12	H24	1.089781
C12	H25	1.091022
C12	H23	1.090725
C13	H27	1.090516
C13	H26	1.089314
C13	H28	1.090606
C14	C15	1.331121
C15	C16	1.489397
C16	H31	1.091553
C16	H30	1.090746
C16	H29	1.087213
C17	H34	1.086712
C17	H32	1.089871
C17	H33	1.089877
C18	H37	1.086844
C18	H36	1.089339
C18	H35	1.090137

Solvation input


CPCM Dielectric	-0.03821751Eh
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	-1625.17927161	Eh
Nuclear Repulsion	1796.46180449	Eh
Electronic Energy	-3421.64107610	Eh
One Electron Energy	-5805.59568749	Eh
Two Electron Energy	2383.95461139	Eh
Potential Energy	-3245.27075711	Eh
Kinetic Energy	1620.09148550	Eh
Virial Ratio	2.00314043
Dispersion correction	-0.018777145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.17199	19.64446	-0.52753
y	-5.00643	2.09429	-2.91214
z	-14.18723	11.71650	-2.47074
μ [Debye]			9.79942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17927161	Eh
Final Single Point Energy	-1625.19804876
CPCM Dielectric	-0.03821751	Eh
Nuclear Repulsion	1796.46180449	Eh
Dispersion correction	-0.018777145	Eh

Report data

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