Propetamphos_CONF252_octanol

Title:	Propetamphos_CONF252_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394825
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_CONF252_octanol
S	-2.704137	-2.074092	-0.607823
P	-2.136005	-0.320251	-0.050635
O	-0.993816	-0.264643	1.111327
O	3.326098	0.572372	-0.161577
O	-1.366008	0.553153	-1.158662
O	3.117007	-1.539187	0.550901
N	-3.321664	0.598682	0.590033
C	4.732878	0.410685	-0.445097
C	-3.193582	1.987609	1.014555
C	0.257532	-0.827447	0.995941
C	5.541338	0.606965	0.822161
C	5.068009	1.432020	-1.511026
C	-3.811192	2.970245	0.038290
C	1.232438	-0.053309	0.505423
C	2.633328	-0.452218	0.325784
C	0.315188	-2.214895	1.518707
C	-1.897943	0.647238	-2.479736
H	4.902560	-0.593410	-0.841008
H	-2.138342	2.219676	1.159984
H	-3.661727	2.085957	1.995363
H	-4.239254	0.182734	0.647259
H	5.294548	-0.130658	1.585748
H	5.384583	1.603077	1.239831
H	6.603542	0.502483	0.597711
H	4.899577	2.451697	-1.159926
H	4.477789	1.275032	-2.414708
H	6.119514	1.343610	-1.784803
H	-4.868913	2.757956	-0.124242
H	-3.733126	3.986489	0.427808
H	-3.305510	2.943023	-0.927698
H	0.986145	0.958633	0.210715
H	-0.160971	-2.256607	2.499926
H	1.328093	-2.589297	1.602972
H	-0.250778	-2.881230	0.863146
H	-2.908660	1.059615	-2.479754
H	-1.243826	1.315965	-3.034990
H	-1.910472	-0.328012	-2.968006

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	1.925926
P2	O3	1.630289
P2	N7	1.631159
P2	O5	1.607313
O3	C10	1.376929
O4	C8	1.444146
O4	C15	1.329374
O5	C17	1.427250
O6	C15	1.210836
N7	H21	1.009088
N7	C9	1.457993
C8	H18	1.092586
C8	C12	1.513817
C8	C11	1.515941
C9	H19	1.090200
C9	H20	1.091245
C9	C13	1.516611
C10	C16	1.483786
C10	C14	1.338036
C11	H24	1.090675
C11	H23	1.091448
C11	H22	1.089981
C12	H27	1.090153
C12	H25	1.091504
C12	H26	1.090709
C13	H29	1.091133
C13	H30	1.090682
C13	H28	1.090989
C14	C15	1.467614
C14	H31	1.082377
C16	H32	1.091448
C16	H33	1.083168
C16	H34	1.092740
C17	H35	1.091606
C17	H37	1.090723
C17	H36	1.087829

Solvation input


CPCM Dielectric	-0.02453404Eh
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	-1488.53031002	Eh
Nuclear Repulsion	1591.90301078	Eh
Electronic Energy	-3080.43332079	Eh
One Electron Energy	-5209.42403151	Eh
Two Electron Energy	2128.99071072	Eh
Potential Energy	-2972.27643080	Eh
Kinetic Energy	1483.74612079	Eh
Virial Ratio	2.00322440
Dispersion correction	-0.016419636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.36169	-12.97813	-0.61645
y	15.81750	-13.22254	2.59496
z	-2.60186	2.34430	-0.25756
μ [Debye]			6.81095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53031002	Eh
Final Single Point Energy	-1488.54672965
CPCM Dielectric	-0.02453404	Eh
Nuclear Repulsion	1591.90301078	Eh
Dispersion correction	-0.016419636	Eh

Report data

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