Propetamphos_CONF9_octanol

Title:	Propetamphos_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394704
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_CONF9_octanol
S	-1.221821	2.280173	0.899868
P	-1.903113	0.624608	0.199534
O	-1.120653	0.012576	-1.103142
O	3.098661	-0.455803	0.769800
O	-1.789182	-0.675312	1.134554
O	3.102100	-0.940868	-1.413326
N	-3.457198	0.701902	-0.299380
C	4.510276	-0.727740	0.897573
C	-4.188915	-0.382415	-0.947890
C	0.181523	-0.332071	-1.280535
C	4.739718	-1.076299	2.352911
C	5.318473	0.479369	0.460359
C	-4.238630	-0.254651	-2.459120
C	1.087171	-0.258349	-0.291793
C	2.508948	-0.591318	-0.416123
C	0.377491	-0.773975	-2.687056
C	-2.324514	-0.637063	2.458415
H	4.764533	-1.589196	0.275195
H	-5.201217	-0.393248	-0.540328
H	-3.736619	-1.331777	-0.660944
H	-3.819072	1.631748	-0.459430
H	4.145636	-1.938859	2.657117
H	4.496097	-0.239434	3.009865
H	5.788962	-1.327334	2.508265
H	6.381794	0.271660	0.585507
H	5.076115	1.355435	1.064539
H	5.155343	0.727628	-0.588205
H	-4.832732	-1.064176	-2.885148
H	-4.700589	0.686885	-2.760623
H	-3.243112	-0.301234	-2.900693
H	0.787776	0.082496	0.689927
H	1.393605	-1.086493	-2.890523
H	0.117590	0.038220	-3.369378
H	-0.295085	-1.605488	-2.907691
H	-1.906000	0.191561	3.031421
H	-3.411661	-0.551414	2.443848
H	-2.048284	-1.573339	2.937001

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	1.922374
P2	N7	1.634035
P2	O3	1.638228
P2	O5	1.605315
O3	C10	1.358644
O4	C8	1.443237
O4	C15	1.331367
O5	C17	1.428514
O6	C15	1.211787
N7	H21	1.010536
N7	C9	1.460041
C8	H18	1.092752
C8	C11	1.513983
C8	C12	1.517053
C9	H19	1.091320
C9	H20	1.090045
C9	C13	1.517436
C10	C14	1.342849
C10	C16	1.487274
C11	H24	1.089985
C11	H22	1.090635
C11	H23	1.091459
C12	H25	1.090622
C12	H27	1.089830
C12	H26	1.091450
C13	H30	1.090052
C13	H29	1.091238
C13	H28	1.090774
C14	H31	1.081474
C14	C15	1.465529
C16	H33	1.092141
C16	H32	1.082383
C16	H34	1.091995
C17	H37	1.087180
C17	H36	1.090613
C17	H35	1.090921

Solvation input


CPCM Dielectric	-0.02519312Eh
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	-1488.53244751	Eh
Nuclear Repulsion	1599.50041256	Eh
Electronic Energy	-3088.03286007	Eh
One Electron Energy	-5224.74154995	Eh
Two Electron Energy	2136.70868988	Eh
Potential Energy	-2972.27085247	Eh
Kinetic Energy	1483.73840496	Eh
Virial Ratio	2.00323106
Dispersion correction	-0.016403662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.94151	-7.92398	-1.98247
y	-8.58819	7.50637	-1.08182
z	-0.75625	1.08491	0.32865
μ [Debye]			5.80094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53244751	Eh
Final Single Point Energy	-1488.54885117
CPCM Dielectric	-0.02519312	Eh
Nuclear Repulsion	1599.50041256	Eh
Dispersion correction	-0.016403662	Eh

Report data

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