Propetamphos_CONF117_octanol

Title:	Propetamphos_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394899
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF117_octanol
S	-3.105307	-0.537699	1.667302
P	-2.153727	0.109623	0.123120
O	-0.571640	0.456351	0.319910
O	3.881887	0.226778	-0.457175
O	-1.984767	-0.932786	-1.090013
O	3.157109	-1.737969	0.332734
N	-2.716664	1.517664	-0.485167
C	5.252257	-0.223905	-0.504980
C	-3.890420	2.247762	-0.027764
C	0.487446	-0.398537	0.444548
C	5.890566	-0.096032	0.864584
C	5.939340	0.632793	-1.546749
C	-5.169362	1.824840	-0.724239
C	1.636591	0.074525	-0.061291
C	2.935293	-0.599619	-0.019058
C	0.254421	-1.668248	1.179725
C	-3.143945	-1.563849	-1.633035
H	5.273102	-1.267876	-0.826823
H	-3.698221	3.308344	-0.194559
H	-3.984404	2.114298	1.049212
H	-2.314231	1.834857	-1.358661
H	5.878195	0.939222	1.210408
H	6.931044	-0.419293	0.814766
H	5.392269	-0.714942	1.610483
H	5.470466	0.525477	-2.525736
H	6.980627	0.325268	-1.644756
H	5.927731	1.688878	-1.271312
H	-5.096180	1.953844	-1.805404
H	-5.398043	0.777599	-0.519776
H	-6.010306	2.425778	-0.373932
H	1.617873	1.049302	-0.533512
H	-0.336245	-2.367086	0.583985
H	-0.300611	-1.473617	2.097433
H	1.188001	-2.156245	1.433156
H	-2.797138	-2.306410	-2.348207
H	-3.726612	-2.063511	-0.857033
H	-3.779113	-0.842911	-2.151170

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.925884
P2	O3	1.631547
P2	O5	1.608371
P2	N7	1.633858
O3	C10	1.366759
O4	C8	1.443369
O4	C15	1.330759
O5	C17	1.427167
O6	C15	1.211941
N7	H21	1.012697
N7	C9	1.456010
C8	C11	1.516409
C8	H18	1.092654
C8	C12	1.513703
C9	H19	1.090686
C9	H20	1.089276
C9	C13	1.516454
C10	C16	1.485581
C10	C14	1.341713
C11	H22	1.091558
C11	H24	1.089823
C11	H23	1.090676
C12	H26	1.090163
C12	H27	1.091474
C12	H25	1.090768
C13	H29	1.091244
C13	H30	1.091342
C13	H28	1.091291
C14	H31	1.083297
C14	C15	1.463858
C16	H33	1.090014
C16	H34	1.083485
C16	H32	1.091864
C17	H36	1.091486
C17	H35	1.087724
C17	H37	1.091629

Solvation input


CPCM Dielectric	-0.02481474Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52831860	Eh
Nuclear Repulsion	1565.78961271	Eh
Electronic Energy	-3054.31793131	Eh
One Electron Energy	-5157.09861611	Eh
Two Electron Energy	2102.78068480	Eh
Potential Energy	-2972.27721147	Eh
Kinetic Energy	1483.74889287	Eh
Virial Ratio	2.00322118
Dispersion correction	-0.016034669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.02254	-9.57038	-0.54784
y	4.18444	-2.88987	1.29457
z	-7.57767	5.55482	-2.02285
μ [Debye]			6.26127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5283186	Eh
Final Single Point Energy	-1488.54435327
CPCM Dielectric	-0.02481474	Eh
Nuclear Repulsion	1565.78961271	Eh
Dispersion correction	-0.016034669	Eh

Report data

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