Phosphamidon_E_CONF109_octanol

Title:	Phosphamidon_E_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381147
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_CONF109_octanol
Cl	-1.830252	-2.201723	1.852049
P	1.847685	0.329904	-0.559794
O	0.517097	-0.547652	-0.828042
O	-1.116537	0.899385	1.970677
O	1.902993	0.407864	1.014318
O	3.074045	-0.633094	-0.873581
O	1.789578	1.578075	-1.341341
N	-2.164188	0.877648	-0.030210
C	-2.502449	2.292375	0.095213
C	-2.711193	0.164994	-1.175581
C	-1.440778	0.315150	0.943747
C	-1.346702	3.219868	-0.244325
C	-2.211713	0.677794	-2.515062
C	-1.016662	-1.118129	0.782683
C	-0.004528	-1.509107	0.012740
C	0.597258	-2.860335	-0.102836
C	2.329019	1.571499	1.737864
C	3.405730	-0.957147	-2.229637
H	-3.341752	2.483997	-0.573391
H	-2.862514	2.490904	1.105737
H	-2.488927	-0.895152	-1.077618
H	-3.800310	0.253838	-1.135149
H	-0.505668	3.086223	0.435624
H	-0.989592	3.062751	-1.261719
H	-1.675142	4.256890	-0.162428
H	-2.526312	1.704592	-2.704447
H	-1.126236	0.633580	-2.589622
H	-2.629033	0.061053	-3.312179
H	1.612339	-2.868503	0.300585
H	0.021551	-3.610140	0.432879
H	0.655771	-3.160090	-1.150351
H	3.313634	1.383443	2.162008
H	1.614031	1.742756	2.538132
H	2.374979	2.455223	1.103398
H	4.299879	-1.573748	-2.194279
H	3.615265	-0.059371	-2.810745
H	2.605505	-1.521414	-2.709742

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	1.726166
P2	O3	1.616331
P2	O5	1.577012
P2	O7	1.473812
P2	O6	1.590530
O3	C15	1.379639
O4	C11	1.225173
O5	C17	1.434944
O6	C18	1.433148
N8	C9	1.460001
N8	C11	1.337280
N8	C10	1.455666
C9	H20	1.090972
C9	C12	1.520290
C9	H19	1.090037
C10	H22	1.093482
C10	C13	1.518767
C10	H21	1.087616
C11	C14	1.503364
C12	H23	1.089738
C12	H25	1.090869
C12	H24	1.089635
C13	H27	1.088933
C13	H28	1.090835
C13	H26	1.090483
C14	C15	1.330448
C15	C16	1.483685
C16	H29	1.092339
C16	H30	1.086571
C16	H31	1.091130
C17	H34	1.088865
C17	H32	1.088453
C17	H33	1.086722
C18	H35	1.086715
C18	H37	1.090531
C18	H36	1.089767

Solvation input


CPCM Dielectric	-0.03426753Eh
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	-1625.17602107	Eh
Nuclear Repulsion	1887.27952933	Eh
Electronic Energy	-3512.45555040	Eh
One Electron Energy	-5988.31874844	Eh
Two Electron Energy	2475.86319805	Eh
Potential Energy	-3245.26906102	Eh
Kinetic Energy	1620.09303995	Eh
Virial Ratio	2.00313746
Dispersion correction	-0.021781407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83279	1.00653	0.17374
y	11.83024	-13.02960	-1.19936
z	-14.79536	13.12241	-1.67295
μ [Debye]			5.25079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17602107	Eh
Final Single Point Energy	-1625.19780247
CPCM Dielectric	-0.03426753	Eh
Nuclear Repulsion	1887.27952933	Eh
Dispersion correction	-0.021781407	Eh

Report data

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