Propetamphos_CONF184_octanol

Title:	Propetamphos_CONF184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394855
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_CONF184_octanol
S	-1.281866	2.537633	-0.816923
P	-1.895489	0.764503	-0.391133
O	-1.146929	-0.475805	-1.149287
O	3.103099	0.113475	0.611917
O	-1.665904	0.275555	1.119521
O	3.023191	-1.619921	-0.798122
N	-3.471914	0.512196	-0.769150
C	4.490134	-0.129561	0.928810
C	-4.139118	-0.784925	-0.897059
C	0.140864	-0.907850	-1.091986
C	4.600704	-1.208338	1.988918
C	5.054456	1.195254	1.395544
C	-4.047036	-1.656583	0.339261
C	1.078081	-0.273855	-0.369316
C	2.476251	-0.692791	-0.242051
C	0.282101	-2.123991	-1.934824
C	-2.086693	1.111658	2.198108
H	5.012946	-0.445364	0.022847
H	-3.765039	-1.332110	-1.766869
H	-5.186533	-0.560120	-1.096066
H	-3.855491	1.237634	-1.358466
H	4.200230	-2.163491	1.649565
H	4.076529	-0.918525	2.901481
H	5.649746	-1.365942	2.242413
H	4.553513	1.550840	2.297712
H	4.966517	1.962534	0.625310
H	6.113879	1.080036	1.625691
H	-4.395734	-1.129054	1.227726
H	-4.681112	-2.532890	0.201178
H	-3.036904	-2.019626	0.525025
H	0.822305	0.618891	0.185107
H	0.000360	-1.891608	-2.964178
H	-0.401012	-2.899663	-1.582375
H	1.289440	-2.519606	-1.933631
H	-1.906445	0.557007	3.114531
H	-1.512726	2.037685	2.222651
H	-3.148497	1.350319	2.131793

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	1.924012
P2	O5	1.604324
P2	N7	1.640631
P2	O3	1.635085
O3	C10	1.359543
O4	C8	1.443383
O4	C15	1.331264
O5	C17	1.428104
O6	C15	1.211581
N7	H21	1.010290
N7	C9	1.464256
C8	H18	1.092627
C8	C12	1.513749
C8	C11	1.516514
C9	C13	1.515505
C9	H20	1.089596
C9	H19	1.093579
C10	C16	1.486379
C10	C14	1.342601
C11	H24	1.090682
C11	H23	1.091569
C11	H22	1.089889
C12	H27	1.090238
C12	H25	1.091463
C12	H26	1.090739
C13	H30	1.089346
C13	H28	1.090526
C13	H29	1.090428
C14	H31	1.081574
C14	C15	1.465122
C16	H32	1.092222
C16	H34	1.082241
C16	H33	1.092031
C17	H37	1.090314
C17	H35	1.086259
C17	H36	1.089755

Solvation input


CPCM Dielectric	-0.02474780Eh
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	-1488.53019517	Eh
Nuclear Repulsion	1609.28699298	Eh
Electronic Energy	-3097.81718815	Eh
One Electron Energy	-5244.25080828	Eh
Two Electron Energy	2146.43362013	Eh
Potential Energy	-2972.27312453	Eh
Kinetic Energy	1483.74292935	Eh
Virial Ratio	2.00322648
Dispersion correction	-0.016790973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.02513	-7.83804	-1.81291
y	-10.20158	9.46814	-0.73343
z	10.91683	-9.95201	0.96481
μ [Debye]			5.54289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53019517	Eh
Final Single Point Energy	-1488.54698615
CPCM Dielectric	-0.0247478	Eh
Nuclear Repulsion	1609.28699298	Eh
Dispersion correction	-0.016790973	Eh

Report data

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