Phosphamidon_Z_CONF95_octanol

Title:	Phosphamidon_Z_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395899
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_CONF95_octanol
Cl	-0.740338	-1.371735	1.903137
P	2.396758	-0.101826	-0.480670
O	1.306311	0.223415	0.659754
O	-2.824649	1.317696	1.630631
O	3.174566	1.286589	-0.520545
O	3.339311	-1.154064	0.229324
O	1.867914	-0.606457	-1.758302
N	-3.143297	-0.045384	-0.149108
C	-4.532072	0.370409	-0.299939
C	-2.658247	-1.070077	-1.066220
C	-2.406224	0.492302	0.829436
C	-5.479185	-0.410461	0.594744
C	-2.146048	-0.511108	-2.380862
C	-0.981177	0.030256	0.921265
C	0.044133	0.687441	0.390518
C	-0.063472	1.936132	-0.411814
C	4.276655	1.464840	-1.421373
C	3.885225	-0.965555	1.541349
H	-4.612818	1.439073	-0.103163
H	-4.802406	0.228205	-1.346979
H	-1.882858	-1.664962	-0.587125
H	-3.486737	-1.757405	-1.248710
H	-6.507281	-0.092682	0.416361
H	-5.423749	-1.481688	0.395139
H	-5.258793	-0.248486	1.649832
H	-1.882147	-1.329295	-3.052180
H	-2.899438	0.098730	-2.882150
H	-1.253576	0.097615	-2.235775
H	0.520934	2.731802	0.053844
H	0.312656	1.795964	-1.426910
H	-1.090832	2.282589	-0.490571
H	5.063743	0.732365	-1.237654
H	4.672210	2.460391	-1.236931
H	3.950240	1.395908	-2.459007
H	3.131969	-1.176263	2.300233
H	4.273484	0.043470	1.683732
H	4.703391	-1.673912	1.645009

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	1.728483
P2	O6	1.581045
P2	O3	1.611032
P2	O7	1.471962
P2	O5	1.591940
O3	C15	1.371460
O4	C11	1.224038
O5	C17	1.434526
O6	C18	1.433516
N8	C9	1.457508
N8	C11	1.337883
N8	C10	1.458206
C9	H19	1.089625
C9	H20	1.090686
C9	C12	1.518960
C10	H21	1.088415
C10	C13	1.517589
C10	H22	1.091842
C11	C14	1.500892
C12	H24	1.091074
C12	H23	1.090773
C12	H25	1.089963
C13	H26	1.090753
C13	H28	1.090000
C13	H27	1.091233
C14	C15	1.328475
C15	C16	1.488135
C16	H29	1.091540
C16	H30	1.091576
C16	H31	1.087062
C17	H33	1.087016
C17	H32	1.090770
C17	H34	1.089946
C18	H36	1.090481
C18	H35	1.089815
C18	H37	1.087157

Solvation input


CPCM Dielectric	-0.03676601Eh
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	-1625.17995178	Eh
Nuclear Repulsion	1812.05517502	Eh
Electronic Energy	-3437.23512680	Eh
One Electron Energy	-5837.25983716	Eh
Two Electron Energy	2400.02471036	Eh
Potential Energy	-3245.28329422	Eh
Kinetic Energy	1620.10334244	Eh
Virial Ratio	2.00313351
Dispersion correction	-0.019406107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.73783	12.99565	1.25781
y	5.96155	-5.64191	0.31964
z	-13.14464	12.12550	-1.01914
μ [Debye]			4.19428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17995178	Eh
Final Single Point Energy	-1625.19935789
CPCM Dielectric	-0.03676601	Eh
Nuclear Repulsion	1812.05517502	Eh
Dispersion correction	-0.019406107	Eh

Report data

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