Propetamphos_CONF34_octanol

Title:	Propetamphos_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394788
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_CONF34_octanol
S	-1.700777	0.305017	2.028460
P	-2.155290	-0.163286	0.218860
O	-1.290351	-1.399825	-0.433362
O	2.838605	0.665743	-0.090631
O	-3.608030	-0.801525	0.009657
O	3.047933	-1.483424	-0.677046
N	-2.024510	1.023280	-0.899191
C	4.266280	0.866532	-0.047042
C	-2.195013	2.448050	-0.644561
C	0.059023	-1.521419	-0.547159
C	4.824521	0.361874	1.269728
C	4.483274	2.353427	-0.231827
C	-1.231161	3.266761	-1.479794
C	0.887387	-0.488140	-0.324681
C	2.349137	-0.534676	-0.394293
C	0.400672	-2.913161	-0.939777
C	-4.096603	-1.857152	0.839531
H	4.729005	0.327224	-0.877290
H	-2.017021	2.625810	0.415485
H	-3.224792	2.752004	-0.849865
H	-2.139693	0.745164	-1.867316
H	5.897798	0.551882	1.309290
H	4.678029	-0.710585	1.396136
H	4.363023	0.876034	2.114732
H	4.078335	2.702917	-1.182407
H	5.551143	2.572157	-0.227299
H	4.021755	2.928828	0.572852
H	-1.376538	4.329891	-1.286096
H	-0.195234	3.017921	-1.246533
H	-1.388336	3.102706	-2.547366
H	0.481242	0.476253	-0.054173
H	-0.140315	-3.184626	-1.848593
H	0.083166	-3.607010	-0.158229
H	1.460477	-3.048874	-1.114058
H	-3.674445	-2.816338	0.537984
H	-3.868440	-1.677158	1.890965
H	-5.176338	-1.886623	0.712636

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	1.923679
P2	O3	1.643941
P2	O5	1.600490
P2	N7	1.635567
O3	C10	1.359612
O4	C8	1.442384
O4	C15	1.331464
O5	C17	1.428896
O6	C15	1.211771
N7	H21	1.013845
N7	C9	1.457353
C8	C12	1.513965
C8	C11	1.516640
C8	H18	1.092831
C9	H19	1.089485
C9	H20	1.093153
C9	C13	1.515557
C10	C16	1.485873
C10	C14	1.342888
C11	H23	1.089774
C11	H24	1.091500
C11	H22	1.090684
C12	H26	1.090049
C12	H25	1.090743
C12	H27	1.091602
C13	H29	1.090631
C13	H28	1.090366
C13	H30	1.091480
C14	H31	1.080825
C14	C15	1.464146
C16	H34	1.082580
C16	H33	1.092270
C16	H32	1.091928
C17	H35	1.090498
C17	H36	1.090857
C17	H37	1.087565

Solvation input


CPCM Dielectric	-0.02468805Eh
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	-1488.53068791	Eh
Nuclear Repulsion	1608.38703365	Eh
Electronic Energy	-3096.91772157	Eh
One Electron Energy	-5242.40035713	Eh
Two Electron Energy	2145.48263556	Eh
Potential Energy	-2972.27674833	Eh
Kinetic Energy	1483.74606041	Eh
Virial Ratio	2.00322469
Dispersion correction	-0.016142076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.65795	-14.61940	-0.96144
y	9.25229	-8.68790	0.56438
z	-4.68786	3.35541	-1.33246
μ [Debye]			4.41596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53068791	Eh
Final Single Point Energy	-1488.54682999
CPCM Dielectric	-0.02468805	Eh
Nuclear Repulsion	1608.38703365	Eh
Dispersion correction	-0.016142076	Eh

Report data

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