Propetamphos_CONF61_octanol

Title:	Propetamphos_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394730
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_CONF61_octanol
S	-1.542068	-0.501353	2.391882
P	-2.059802	-0.292190	0.552289
O	-1.244931	-1.211575	-0.534984
O	2.966566	0.525896	0.322605
O	-3.464221	-0.920764	0.107917
O	3.046259	-1.122648	-1.186679
N	-2.042513	1.259553	0.036121
C	4.396120	0.714089	0.288717
C	-2.354787	1.717256	-1.312467
C	0.081978	-1.240625	-0.812882
C	4.775659	1.292673	1.635270
C	4.773631	1.626620	-0.862064
C	-1.125245	2.140520	-2.094550
C	0.963884	-0.432083	-0.201456
C	2.409073	-0.413524	-0.438706
C	0.341065	-2.267422	-1.857055
C	-4.649906	-0.552905	0.812107
H	4.881194	-0.256857	0.163395
H	-3.056059	2.550417	-1.236067
H	-2.882939	0.922885	-1.840088
H	-1.595588	1.930730	0.644601
H	4.497890	0.623107	2.450253
H	4.300151	2.260247	1.806148
H	5.854851	1.439041	1.680947
H	5.852924	1.783705	-0.865489
H	4.294249	2.602422	-0.765144
H	4.502362	1.202446	-1.828906
H	-0.577738	2.927346	-1.572856
H	-0.444483	1.304674	-2.255816
H	-1.415400	2.531387	-3.070671
H	0.622682	0.269010	0.547999
H	1.377780	-2.295734	-2.166669
H	-0.281875	-2.070307	-2.731628
H	0.063170	-3.254373	-1.480323
H	-4.532357	-0.687095	1.888707
H	-4.928934	0.481648	0.606790
H	-5.440701	-1.210905	0.459899

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	1.922472
P2	O3	1.640563
P2	O5	1.601551
P2	N7	1.635431
O3	C10	1.356008
O4	C15	1.331504
O4	C8	1.442286
O5	C17	1.427254
O6	C15	1.211745
N7	C9	1.457977
N7	H21	1.010182
C8	C11	1.513940
C8	C12	1.516418
C8	H18	1.092583
C9	H20	1.090116
C9	H19	1.091685
C9	C13	1.517425
C10	C16	1.487190
C10	C14	1.343629
C11	H22	1.090721
C11	H24	1.090030
C11	H23	1.091562
C12	H25	1.090670
C12	H26	1.091508
C12	H27	1.090089
C13	H28	1.091340
C13	H30	1.090770
C13	H29	1.089992
C14	C15	1.464651
C14	H31	1.081496
C16	H34	1.092348
C16	H32	1.082331
C16	H33	1.091690
C17	H35	1.091280
C17	H36	1.091014
C17	H37	1.087369

Solvation input


CPCM Dielectric	-0.02646449Eh
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	-1488.53196629	Eh
Nuclear Repulsion	1615.20874367	Eh
Electronic Energy	-3103.74070997	Eh
One Electron Energy	-5255.77592241	Eh
Two Electron Energy	2152.03521244	Eh
Potential Energy	-2972.28306893	Eh
Kinetic Energy	1483.75110264	Eh
Virial Ratio	2.00322215
Dispersion correction	-0.017175389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.94007	-13.08182	-1.14175
y	12.93079	-10.95399	1.97680
z	-9.92612	8.88994	-1.03618
μ [Debye]			6.37226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53196629	Eh
Final Single Point Energy	-1488.54914168
CPCM Dielectric	-0.02646449	Eh
Nuclear Repulsion	1615.20874367	Eh
Dispersion correction	-0.017175389	Eh

Report data

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