Propetamphos_CONF58_water

Title:	Propetamphos_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394506
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_CONF58_water
S	-1.202692	2.414336	-1.060419
P	-1.813718	0.671863	-0.518412
O	-1.078481	-0.615389	-1.217773
O	3.168037	0.116779	0.485801
O	-1.541611	0.255321	1.008825
O	2.976582	-1.938131	-0.381093
N	-3.371342	0.366425	-0.899613
C	4.526732	-0.120645	0.917639
C	-4.139176	-0.778034	-0.418449
C	0.172299	-1.114380	-1.009680
C	4.527395	-0.851880	2.245822
C	5.184191	1.239232	1.009580
C	-5.019179	-0.447656	0.770447
C	1.139193	-0.386433	-0.428171
C	2.494112	-0.852310	-0.130800
C	0.237330	-2.505050	-1.528000
C	-1.693896	1.201966	2.068785
H	5.040459	-0.718895	0.162150
H	-3.451155	-1.585267	-0.168172
H	-4.747694	-1.146310	-1.245112
H	-3.906653	1.153642	-1.237238
H	5.555239	-1.003674	2.576432
H	4.057227	-1.832607	2.178316
H	4.011993	-0.271903	3.012967
H	4.707302	1.865841	1.764942
H	5.156208	1.763689	0.054264
H	6.230266	1.117277	1.289517
H	-4.427410	-0.130901	1.629610
H	-5.721840	0.350927	0.528547
H	-5.598990	-1.322828	1.065145
H	0.937078	0.634900	-0.133696
H	-0.085103	-2.523904	-2.570453
H	-0.452432	-3.139256	-0.967323
H	1.229961	-2.930773	-1.464924
H	-1.259924	0.751175	2.957323
H	-1.168711	2.131172	1.847106
H	-2.745874	1.419318	2.253797

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	1.924405
P2	N7	1.632421
P2	O3	1.639115
P2	O5	1.606239
O3	C10	1.362624
O4	C8	1.445305
O4	C15	1.331730
O5	C17	1.429280
O6	C15	1.214262
N7	H21	1.010079
N7	C9	1.459751
C8	C12	1.513265
C8	H18	1.092054
C8	C11	1.516171
C9	H19	1.089787
C9	H20	1.090547
C9	C13	1.515595
C10	C14	1.342737
C10	C16	1.485546
C11	H23	1.089697
C11	H22	1.090325
C11	H24	1.091111
C12	H25	1.091162
C12	H27	1.089730
C12	H26	1.090168
C13	H29	1.090863
C13	H28	1.090268
C13	H30	1.090392
C14	H31	1.081983
C14	C15	1.463310
C16	H32	1.091342
C16	H34	1.081913
C16	H33	1.091947
C17	H36	1.090131
C17	H35	1.086758
C17	H37	1.090013

Solvation input


CPCM Dielectric	-0.03117853Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52261066	Eh
Nuclear Repulsion	1603.49739918	Eh
Electronic Energy	-3092.02000984	Eh
One Electron Energy	-5232.68920908	Eh
Two Electron Energy	2140.66919924	Eh
Potential Energy	-2972.26455058	Eh
Kinetic Energy	1483.74193992	Eh
Virial Ratio	2.00322204
Dispersion correction	-0.016492301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.39261	-6.30894	-1.91633
y	-6.26448	5.91640	-0.34808
z	13.73623	-12.25165	1.48458
μ [Debye]			6.22480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52261066	Eh
Final Single Point Energy	-1488.53910296
CPCM Dielectric	-0.03117853	Eh
Nuclear Repulsion	1603.49739918	Eh
Dispersion correction	-0.016492301	Eh

Report data

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