Propetamphos_CONF479_octanol

Title:	Propetamphos_CONF479_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394752
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_CONF479_octanol
S	-1.897693	-0.648384	2.315754
P	-2.067181	-0.367591	0.422717
O	-0.871064	-1.001507	-0.506696
O	3.231977	-0.211445	-0.110462
O	-3.188153	-1.209694	-0.352242
O	2.697338	1.690573	0.939144
N	-2.276383	1.200738	-0.000844
C	4.649003	0.053431	-0.019388
C	-2.286787	1.698367	-1.372820
C	0.454575	-0.716339	-0.494746
C	5.081155	0.985993	-1.133468
C	5.328788	-1.296607	-0.096295
C	-3.279023	2.832454	-1.532752
C	0.963075	0.281242	0.249068
C	2.368021	0.663473	0.382718
C	1.181777	-1.644760	-1.411823
C	-4.548369	-1.116462	0.073736
H	4.861319	0.509801	0.950222
H	-2.554073	0.880072	-2.041652
H	-1.285369	2.028613	-1.661548
H	-2.067469	1.885149	0.713326
H	4.597727	1.960406	-1.065759
H	4.861901	0.557537	-2.113360
H	6.157803	1.150749	-1.075292
H	5.134903	-1.791537	-1.049937
H	5.001001	-1.956495	0.707834
H	6.407223	-1.170154	0.000083
H	-3.251072	3.215686	-2.553199
H	-4.296411	2.500863	-1.322987
H	-3.046228	3.662157	-0.863030
H	0.309347	0.906716	0.841712
H	1.702616	-2.420443	-0.848103
H	1.918339	-1.124795	-2.018378
H	0.476587	-2.137080	-2.079101
H	-4.653579	-1.372796	1.129130
H	-4.951087	-0.116573	-0.095038
H	-5.112320	-1.830998	-0.521121

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	1.921239
P2	O3	1.642058
P2	O5	1.601960
P2	N7	1.637933
O3	C10	1.356017
O4	C8	1.444443
O4	C15	1.324812
O5	C17	1.428404
O6	C15	1.213670
N7	H21	1.010991
N7	C9	1.459473
C8	C11	1.515784
C8	H18	1.092472
C8	C12	1.513481
C9	H20	1.093281
C9	C13	1.515343
C9	H19	1.090131
C10	C16	1.493927
C10	C14	1.344247
C11	H24	1.090734
C11	H22	1.089848
C11	H23	1.091712
C12	H27	1.090092
C12	H26	1.090651
C12	H25	1.091778
C13	H29	1.090428
C13	H28	1.090394
C13	H30	1.091388
C14	C15	1.462134
C14	H31	1.081575
C16	H32	1.091209
C16	H33	1.086644
C16	H34	1.088546
C17	H36	1.091075
C17	H35	1.091161
C17	H37	1.087409

Solvation input


CPCM Dielectric	-0.02893963Eh
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	-1488.52948951	Eh
Nuclear Repulsion	1603.31053914	Eh
Electronic Energy	-3091.84002865	Eh
One Electron Energy	-5231.77239411	Eh
Two Electron Energy	2139.93236547	Eh
Potential Energy	-2972.27484923	Eh
Kinetic Energy	1483.74535972	Eh
Virial Ratio	2.00322436
Dispersion correction	-0.017228985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.33692	-11.92076	-0.58383
y	5.39948	-5.26721	0.13226
z	-14.95882	12.54245	-2.41638
μ [Debye]			6.32761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52948951	Eh
Final Single Point Energy	-1488.54671849
CPCM Dielectric	-0.02893963	Eh
Nuclear Repulsion	1603.31053914	Eh
Dispersion correction	-0.017228985	Eh

Report data

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