Propetamphos_CONF50_octanol

Title:	Propetamphos_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394749
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_CONF50_octanol
S	-3.170187	-1.211137	1.811689
P	-2.428675	-0.230256	0.331107
O	-0.862048	0.219621	0.444255
O	3.554493	0.605708	-0.459692
O	-2.320720	-1.003647	-1.072741
O	3.119819	-1.470187	0.252739
N	-3.199665	1.179050	0.036820
C	4.964803	0.332059	-0.602866
C	-2.847252	2.150582	-0.992894
C	0.279427	-0.526366	0.413764
C	5.660544	0.430175	0.740964
C	5.487985	1.347843	-1.596554
C	-2.074634	3.342171	-0.457687
C	1.369052	0.156524	0.025855
C	2.739102	-0.354880	-0.030617
C	0.187714	-1.939785	0.861095
C	-3.467279	-1.685331	-1.585439
H	5.091045	-0.673366	-1.011633
H	-3.771543	2.487105	-1.465789
H	-2.274577	1.645409	-1.770907
H	-3.793160	1.518564	0.782003
H	5.552762	1.428444	1.169132
H	6.726274	0.234636	0.614373
H	5.279120	-0.296274	1.458421
H	5.372046	2.367930	-1.225626
H	4.977360	1.269966	-2.557278
H	6.549892	1.176525	-1.771799
H	-2.635159	3.859188	0.322794
H	-1.111290	3.046034	-0.042724
H	-1.889399	4.058968	-1.258532
H	1.235927	1.192381	-0.263022
H	1.163910	-2.407602	0.892952
H	-0.443566	-2.523144	0.188054
H	-0.260721	-1.994949	1.853852
H	-4.308443	-1.004033	-1.727357
H	-3.182853	-2.101930	-2.549281
H	-3.770092	-2.496553	-0.921208

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	1.924601
P2	N7	1.633148
P2	O3	1.633864
P2	O5	1.606417
O3	C10	1.363962
O4	C8	1.443730
O4	C15	1.331051
O5	C17	1.429038
O6	C15	1.212083
N7	H21	1.011338
N7	C9	1.458897
C8	C12	1.514250
C8	C11	1.516430
C8	H18	1.092660
C9	C13	1.517653
C9	H20	1.090165
C9	H19	1.091417
C10	C16	1.485352
C10	C14	1.343166
C11	H22	1.091552
C11	H24	1.089934
C11	H23	1.090890
C12	H27	1.089820
C12	H25	1.091607
C12	H26	1.090776
C13	H28	1.091167
C13	H29	1.089919
C13	H30	1.090625
C14	C15	1.463475
C14	H31	1.083592
C16	H34	1.090735
C16	H32	1.082971
C16	H33	1.091699
C17	H37	1.091320
C17	H36	1.087862
C17	H35	1.091725

Solvation input


CPCM Dielectric	-0.02387669Eh
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	-1488.53078340	Eh
Nuclear Repulsion	1577.42646927	Eh
Electronic Energy	-3065.95725267	Eh
One Electron Energy	-5180.25525859	Eh
Two Electron Energy	2114.29800592	Eh
Potential Energy	-2972.26143134	Eh
Kinetic Energy	1483.73064794	Eh
Virial Ratio	2.00323518
Dispersion correction	-0.016294785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.12705	-16.75489	-0.62784
y	10.71726	-9.05796	1.65931
z	-9.54124	7.76787	-1.77337
μ [Debye]			6.37597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5307834	Eh
Final Single Point Energy	-1488.54707818
CPCM Dielectric	-0.02387669	Eh
Nuclear Repulsion	1577.42646927	Eh
Dispersion correction	-0.016294785	Eh

Report data

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