Propetamphos_CONF605_octanol

Title:	Propetamphos_CONF605_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394731
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_CONF605_octanol
S	-2.089407	0.374397	2.013460
P	-2.102957	-0.389179	0.245796
O	-0.846474	-1.390042	-0.063882
O	3.210164	-0.089162	0.096391
O	-3.187695	-1.523651	-0.069617
O	2.697662	1.115517	-1.714267
N	-2.251338	0.705348	-0.966124
C	4.566785	0.409600	0.131768
C	-1.953293	2.129093	-0.901491
C	0.461571	-1.017803	0.136252
C	5.439901	-0.396973	-0.808532
C	5.014987	0.304458	1.573696
C	-3.093588	2.961540	-1.453395
C	1.016311	-0.201617	-0.771008
C	2.380605	0.334821	-0.842676
C	1.024982	-1.658852	1.350471
C	-4.575400	-1.214828	0.060292
H	4.564846	1.459032	-0.170585
H	-1.030736	2.339130	-1.448237
H	-1.769030	2.389490	0.139866
H	-2.349277	0.328598	-1.902158
H	5.118068	-0.308938	-1.846240
H	5.442630	-1.453768	-0.535572
H	6.467440	-0.035380	-0.752892
H	6.025469	0.701553	1.671618
H	5.029724	-0.731426	1.917571
H	4.367970	0.880623	2.236375
H	-2.842978	4.022011	-1.405710
H	-3.298232	2.718319	-2.497589
H	-4.008639	2.802843	-0.881511
H	0.398390	0.126030	-1.598123
H	0.840167	-2.734351	1.312584
H	0.502074	-1.278326	2.231627
H	2.086523	-1.493793	1.478022
H	-4.810945	-0.859079	1.064763
H	-4.887119	-0.464451	-0.667943
H	-5.121094	-2.137226	-0.124875

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	1.925582
P2	O5	1.600990
P2	O3	1.635964
P2	N7	1.639743
O3	C10	1.374626
O4	C8	1.445834
O4	C15	1.322791
O5	C17	1.427576
O6	C15	1.212305
N7	C9	1.456042
N7	H21	1.013752
C8	C12	1.513637
C8	H18	1.092121
C8	C11	1.515604
C9	H20	1.089121
C9	H19	1.092775
C9	C13	1.515862
C10	C14	1.340529
C10	C16	1.484151
C11	H23	1.091481
C11	H22	1.090030
C11	H24	1.090725
C12	H25	1.090113
C12	H27	1.090752
C12	H26	1.091569
C13	H28	1.090724
C13	H29	1.091502
C13	H30	1.090667
C14	C15	1.467719
C14	H31	1.083189
C16	H32	1.091920
C16	H34	1.081842
C16	H33	1.093009
C17	H35	1.091330
C17	H36	1.091128
C17	H37	1.087606

Solvation input


CPCM Dielectric	-0.02661534Eh
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	-1488.52708013	Eh
Nuclear Repulsion	1604.09344513	Eh
Electronic Energy	-3092.62052526	Eh
One Electron Energy	-5233.46847651	Eh
Two Electron Energy	2140.84795125	Eh
Potential Energy	-2972.27299458	Eh
Kinetic Energy	1483.74591446	Eh
Virial Ratio	2.00322236
Dispersion correction	-0.017000146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.97639	-12.32730	-0.35091
y	5.82908	-6.08610	-0.25702
z	-2.64692	1.97722	-0.66969
μ [Debye]			2.02975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52708013	Eh
Final Single Point Energy	-1488.54408027
CPCM Dielectric	-0.02661534	Eh
Nuclear Repulsion	1604.09344513	Eh
Dispersion correction	-0.017000146	Eh

Report data

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