Propetamphos_CONF475_octanol

Title:	Propetamphos_CONF475_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394754
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_CONF475_octanol
S	-2.437466	0.368482	1.963688
P	-2.218753	-0.430155	0.222826
O	-0.927653	-1.417449	0.050565
O	3.148946	-0.211270	-0.042488
O	-3.242597	-1.593423	-0.182552
O	2.690993	0.488252	-2.116432
N	-2.225431	0.653400	-1.007427
C	4.501434	0.295350	-0.086973
C	-2.107564	2.099663	-0.887387
C	0.374620	-1.002694	0.198237
C	5.283422	-0.518144	0.921532
C	4.508016	1.777191	0.232317
C	-0.678579	2.609296	-0.857199
C	0.978980	-0.537393	-0.902881
C	2.345800	-0.034874	-1.078653
C	0.879404	-1.216767	1.578469
C	-4.646981	-1.365992	-0.098281
H	4.912247	0.125197	-1.084816
H	-2.636705	2.412546	0.012133
H	-2.645494	2.533976	-1.730927
H	-2.110122	0.280947	-1.942268
H	5.265261	-1.581591	0.679507
H	4.895618	-0.386835	1.933588
H	6.325364	-0.197623	0.920942
H	5.534706	2.144541	0.247487
H	4.070135	1.968430	1.213789
H	3.962478	2.361286	-0.508718
H	-0.671733	3.699876	-0.817280
H	-0.146028	2.239704	0.020097
H	-0.123150	2.306075	-1.745989
H	0.393353	-0.488151	-1.812527
H	0.776016	-2.271680	1.842658
H	0.264562	-0.653654	2.283678
H	1.913299	-0.927747	1.710951
H	-4.939504	-1.043754	0.902563
H	-4.974616	-0.621293	-0.825919
H	-5.132200	-2.314427	-0.319039

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	1.927760
P2	O3	1.634430
P2	O5	1.601805
P2	N7	1.639408
O3	C10	1.374679
O4	C8	1.444945
O4	C15	1.322799
O5	C17	1.425174
O6	C15	1.212355
N7	C9	1.456015
N7	H21	1.012889
C8	C12	1.515864
C8	H18	1.092433
C8	C11	1.513394
C9	C13	1.517444
C9	H20	1.090668
C9	H19	1.089505
C10	C14	1.339484
C10	C16	1.485151
C11	H24	1.090127
C11	H23	1.091738
C11	H22	1.090791
C12	H25	1.090536
C12	H26	1.091604
C12	H27	1.089914
C13	H28	1.091332
C13	H29	1.090806
C13	H30	1.091051
C14	H31	1.082977
C14	C15	1.466839
C16	H34	1.081676
C16	H32	1.092395
C16	H33	1.091992
C17	H35	1.091373
C17	H36	1.091503
C17	H37	1.087980

Solvation input


CPCM Dielectric	-0.02616380Eh
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	-1488.52617928	Eh
Nuclear Repulsion	1625.75152460	Eh
Electronic Energy	-3114.27770388	Eh
One Electron Energy	-5276.71241031	Eh
Two Electron Energy	2162.43470643	Eh
Potential Energy	-2972.27952929	Eh
Kinetic Energy	1483.75335002	Eh
Virial Ratio	2.00321673
Dispersion correction	-0.018249399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.00476	-16.13110	-0.12634
y	9.40286	-9.23421	0.16865
z	0.09555	-0.57101	-0.47546
μ [Debye]			1.32190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52617928	Eh
Final Single Point Energy	-1488.54442868
CPCM Dielectric	-0.0261638	Eh
Nuclear Repulsion	1625.7515246	Eh
Dispersion correction	-0.018249399	Eh

Report data

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