Propetamphos_CONF165_octanol

Title:	Propetamphos_CONF165_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394868
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_CONF165_octanol
S	-1.166659	1.861234	1.295478
P	-2.052743	0.531319	0.225928
O	-1.096929	-0.705376	-0.267236
O	3.354694	-0.621850	0.761922
O	-3.179253	-0.354056	0.942580
O	3.063283	-0.412657	-1.447189
N	-2.779551	1.108495	-1.118071
C	4.790075	-0.513552	0.654901
C	-3.565700	0.324562	-2.063249
C	0.153492	-0.552801	-0.808805
C	5.358222	-1.239851	1.854893
C	5.193966	0.947453	0.615817
C	-5.062792	0.436408	-1.840985
C	1.188331	-0.634871	0.035376
C	2.605817	-0.541988	-0.333276
C	0.141982	-0.355506	-2.279996
C	-2.877602	-1.153590	2.087505
H	5.118969	-1.013972	-0.258732
H	-3.251773	-0.717639	-2.003186
H	-3.310939	0.660048	-3.069950
H	-2.896151	2.110624	-1.160160
H	6.447114	-1.209363	1.817933
H	5.057967	-2.288302	1.867984
H	5.042905	-0.777883	2.791942
H	4.861397	1.470882	1.513862
H	4.787893	1.462846	-0.254560
H	6.280363	1.026611	0.565729
H	-5.352728	0.044735	-0.866317
H	-5.394943	1.473617	-1.903496
H	-5.599724	-0.128893	-2.603688
H	0.976956	-0.778562	1.087395
H	-0.302085	0.612942	-2.522740
H	-0.477658	-1.120262	-2.751435
H	1.133992	-0.394725	-2.713199
H	-2.324082	-2.050613	1.807772
H	-2.304185	-0.592021	2.827009
H	-3.827367	-1.447491	2.528374

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	1.922955
P2	N7	1.633314
P2	O5	1.602031
P2	O3	1.638965
O3	C10	1.371178
O4	C15	1.329155
O4	C8	1.443434
O5	C17	1.428671
O6	C15	1.211117
N7	H21	1.009767
N7	C9	1.458061
C8	C12	1.516308
C8	H18	1.092390
C8	C11	1.513368
C9	H20	1.091284
C9	C13	1.517628
C9	H19	1.090110
C10	C14	1.338009
C10	C16	1.484406
C11	H22	1.089946
C11	H24	1.091284
C11	H23	1.090676
C12	H27	1.090428
C12	H25	1.091359
C12	H26	1.089991
C13	H28	1.089701
C13	H29	1.090887
C13	H30	1.090677
C14	C15	1.467582
C14	H31	1.082622
C16	H32	1.092708
C16	H34	1.083184
C16	H33	1.091357
C17	H35	1.090544
C17	H37	1.087565
C17	H36	1.091345

Solvation input


CPCM Dielectric	-0.02490664Eh
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	-1488.53130554	Eh
Nuclear Repulsion	1591.81494920	Eh
Electronic Energy	-3080.34625473	Eh
One Electron Energy	-5209.29040026	Eh
Two Electron Energy	2128.94414553	Eh
Potential Energy	-2972.27904851	Eh
Kinetic Energy	1483.74774297	Eh
Virial Ratio	2.00322397
Dispersion correction	-0.016813374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.62780	-7.76378	-1.13598
y	-4.94124	4.02315	-0.91809
z	-3.62305	3.10194	-0.52111
μ [Debye]			3.94176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53130554	Eh
Final Single Point Energy	-1488.54811891
CPCM Dielectric	-0.02490664	Eh
Nuclear Repulsion	1591.8149492	Eh
Dispersion correction	-0.016813374	Eh

Report data

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