Phosphamidon_Z_CONF112_water

Title:	Phosphamidon_Z_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395895
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_CONF112_water
Cl	-0.335047	-2.045110	0.495483
P	2.734326	-0.030558	-0.304915
O	1.305481	-0.185161	-1.031415
O	-1.936489	0.609447	1.846440
O	3.096025	1.473798	-0.650755
O	2.434582	0.020261	1.250095
O	3.673043	-1.067303	-0.773925
N	-3.113272	-0.095464	0.044543
C	-4.377799	0.371209	0.604870
C	-3.172873	-0.750270	-1.257676
C	-1.986941	0.090174	0.734461
C	-5.008168	-0.624041	1.562398
C	-3.174081	0.222529	-2.420299
C	-0.711489	-0.401947	0.113303
C	0.131853	0.368476	-0.564657
C	-0.105183	1.794001	-0.914763
C	4.355886	2.021254	-0.227671
C	2.614626	-1.104320	2.126276
H	-4.221407	1.330264	1.097709
H	-5.050490	0.562489	-0.230931
H	-2.348377	-1.453479	-1.357791
H	-4.081338	-1.354490	-1.270751
H	-4.375560	-0.802738	2.431337
H	-5.963268	-0.237542	1.918784
H	-5.197672	-1.580278	1.073656
H	-2.237397	0.776019	-2.477593
H	-3.298579	-0.323740	-3.355320
H	-3.992120	0.939967	-2.344705
H	-1.126279	2.101647	-0.704141
H	0.559770	2.450424	-0.351261
H	0.084119	1.958208	-1.975918
H	5.187548	1.413933	-0.583850
H	4.400420	2.102045	0.857993
H	4.426989	3.013300	-0.663778
H	2.706902	-2.044919	1.587126
H	1.750459	-1.152655	2.783016
H	3.512358	-0.943611	2.719109

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	1.728512
P2	O6	1.584451
P2	O7	1.475127
P2	O3	1.610373
P2	O5	1.585408
O3	C15	1.379050
O4	C11	1.228286
O5	C17	1.437344
O6	C18	1.436938
N8	C11	1.333818
N8	C10	1.458800
N8	C9	1.459719
C9	H20	1.089800
C9	H19	1.089557
C9	C12	1.518139
C10	H21	1.088264
C10	H22	1.091129
C10	C13	1.515926
C11	C14	1.501599
C12	H23	1.089578
C12	H24	1.090233
C12	H25	1.090491
C13	H26	1.089500
C13	H28	1.090697
C13	H27	1.090034
C14	C15	1.328310
C15	C16	1.486903
C16	H31	1.090344
C16	H30	1.091141
C16	H29	1.087035
C17	H32	1.089662
C17	H33	1.089576
C17	H34	1.086002
C18	H35	1.088083
C18	H36	1.086475
C18	H37	1.087750

Solvation input


CPCM Dielectric	-0.04610680Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17198777	Eh
Nuclear Repulsion	1823.74500858	Eh
Electronic Energy	-3448.91699635	Eh
One Electron Energy	-5860.75033914	Eh
Two Electron Energy	2411.83334279	Eh
Potential Energy	-3245.27337021	Eh
Kinetic Energy	1620.10138244	Eh
Virial Ratio	2.00312981
Dispersion correction	-0.019470495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.45901	18.93270	-1.52631
y	10.71610	-9.52417	1.19193
z	-1.97307	1.31222	-0.66086
μ [Debye]			5.20110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17198777	Eh
Final Single Point Energy	-1625.19145826
CPCM Dielectric	-0.0461068	Eh
Nuclear Repulsion	1823.74500858	Eh
Dispersion correction	-0.019470495	Eh

Report data

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