Propetamphos_CONF82_octanol

Title:	Propetamphos_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394712
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_CONF82_octanol
S	-1.362494	1.743243	0.790756
P	-2.077686	0.121802	0.041636
O	-1.031615	-1.126139	-0.092468
O	3.336098	-0.091268	0.786388
O	-3.198442	-0.626817	0.910348
O	3.119552	-0.812080	-1.321221
N	-2.716057	0.269395	-1.464734
C	4.751132	0.151358	0.634866
C	-3.407510	1.473863	-1.914529
C	0.217509	-1.037473	-0.658312
C	5.525738	-1.131270	0.865928
C	5.101351	1.229127	1.638700
C	-4.778411	1.672904	-1.294599
C	1.224547	-0.684266	0.148261
C	2.634033	-0.555022	-0.242184
C	0.231400	-1.401028	-2.097120
C	-2.998547	-0.914308	2.295468
H	4.942095	0.522256	-0.374969
H	-3.487661	1.403956	-2.999375
H	-2.767903	2.331047	-1.705127
H	-3.058290	-0.590408	-1.878277
H	6.594019	-0.935823	0.765091
H	5.265155	-1.905260	0.144017
H	5.350872	-1.521454	1.870134
H	4.534866	2.143431	1.457420
H	6.160132	1.475426	1.558267
H	4.911766	0.901969	2.662580
H	-5.263790	2.550848	-1.723294
H	-5.425098	0.812759	-1.473875
H	-4.709989	1.828224	-0.216777
H	0.993847	-0.456184	1.180938
H	1.234457	-1.472893	-2.499532
H	-0.323044	-0.657793	-2.674889
H	-0.273208	-2.358496	-2.241069
H	-3.968533	-1.182626	2.707799
H	-2.311502	-1.751070	2.427882
H	-2.614648	-0.045126	2.831960

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	1.923994
P2	N7	1.642697
P2	O5	1.603491
P2	O3	1.633893
O3	C10	1.374173
O4	C15	1.328881
O4	C8	1.443658
O5	C17	1.428694
O6	C15	1.210838
N7	C9	1.459851
N7	H21	1.013609
C8	H18	1.092611
C8	C12	1.513910
C8	C11	1.516093
C9	H20	1.089821
C9	H19	1.090047
C9	C13	1.517663
C10	C16	1.484094
C10	C14	1.337700
C11	H23	1.090009
C11	H22	1.090684
C11	H24	1.091445
C12	H25	1.090743
C12	H26	1.090023
C12	H27	1.091469
C13	H29	1.090960
C13	H30	1.091103
C13	H28	1.090944
C14	C15	1.468265
C14	H31	1.082435
C16	H34	1.091831
C16	H32	1.083154
C16	H33	1.092531
C17	H37	1.091183
C17	H35	1.087605
C17	H36	1.090750

Solvation input


CPCM Dielectric	-0.02473790Eh
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	-1488.52934614	Eh
Nuclear Repulsion	1591.91057604	Eh
Electronic Energy	-3080.43992218	Eh
One Electron Energy	-5209.62603707	Eh
Two Electron Energy	2129.18611489	Eh
Potential Energy	-2972.27716106	Eh
Kinetic Energy	1483.74781491	Eh
Virial Ratio	2.00322260
Dispersion correction	-0.016293981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.50108	-8.60715	-1.10607
y	0.33984	-1.19086	-0.85102
z	-0.42365	0.23572	-0.18793
μ [Debye]			3.57929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52934614	Eh
Final Single Point Energy	-1488.54564012
CPCM Dielectric	-0.0247379	Eh
Nuclear Repulsion	1591.91057604	Eh
Dispersion correction	-0.016293981	Eh

Report data

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