Propetamphos_CONF180_octanol

Title:	Propetamphos_CONF180_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394858
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_CONF180_octanol
S	-3.940204	-0.803030	-0.041088
P	-2.115533	-0.270544	-0.317993
O	-1.142729	-1.273435	0.542047
O	3.044186	0.414933	-0.505330
O	-1.492854	-0.509888	-1.775578
O	3.060272	-0.669562	1.451535
N	-1.788801	1.300533	0.028698
C	4.459921	0.691410	-0.441437
C	-2.441261	2.035388	1.108352
C	0.160253	-1.137133	0.911805
C	4.679486	1.964905	-1.228853
C	5.236690	-0.482444	-1.004313
C	-1.980601	1.635812	2.497416
C	1.044062	-0.462307	0.158472
C	2.463732	-0.276994	0.473075
C	0.389140	-1.844682	2.198134
C	-2.129298	0.058508	-2.923524
H	4.745665	0.858389	0.599326
H	-3.518094	1.898103	1.011582
H	-2.243739	3.092613	0.931410
H	-0.868956	1.645887	-0.223018
H	4.390831	1.848808	-2.275044
H	5.735990	2.232848	-1.202553
H	4.118030	2.798681	-0.805389
H	6.305416	-0.268456	-0.964319
H	4.971904	-0.668306	-2.046655
H	5.065460	-1.397040	-0.436096
H	-0.900975	1.747623	2.607493
H	-2.459423	2.264971	3.249398
H	-2.244099	0.600829	2.721089
H	0.734094	-0.038623	-0.787165
H	-0.153082	-1.334793	2.998342
H	1.435460	-1.898124	2.469538
H	-0.011534	-2.858162	2.137257
H	-3.188887	-0.198958	-2.955087
H	-2.021764	1.143258	-2.937556
H	-1.635578	-0.361509	-3.796392

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	1.920844
P2	O3	1.640673
P2	O5	1.602987
P2	N7	1.641716
O3	C10	1.361272
O4	C8	1.443893
O4	C15	1.331528
O5	C17	1.430355
O6	C15	1.211344
N7	C9	1.459921
N7	H21	1.014271
C8	H18	1.092117
C8	C11	1.513282
C8	C12	1.515959
C9	C13	1.517026
C9	H20	1.089976
C9	H19	1.089854
C10	C16	1.485819
C10	C14	1.343138
C11	H23	1.090269
C11	H24	1.090751
C11	H22	1.091474
C12	H25	1.090672
C12	H27	1.090264
C12	H26	1.091390
C13	H28	1.090968
C13	H29	1.091141
C13	H30	1.091169
C14	C15	1.465871
C14	H31	1.081581
C16	H34	1.091507
C16	H33	1.082267
C16	H32	1.092851
C17	H36	1.090157
C17	H37	1.087231
C17	H35	1.090878

Solvation input


CPCM Dielectric	-0.02703080Eh
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	-1488.52959588	Eh
Nuclear Repulsion	1610.84204598	Eh
Electronic Energy	-3099.37164186	Eh
One Electron Energy	-5246.53345409	Eh
Two Electron Energy	2147.16181223	Eh
Potential Energy	-2972.26030195	Eh
Kinetic Energy	1483.73070607	Eh
Virial Ratio	2.00323434
Dispersion correction	-0.017099894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.19207	-17.89287	1.29920
y	11.37003	-9.24654	2.12349
z	0.18063	-1.14180	-0.96117
μ [Debye]			6.78282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52959588	Eh
Final Single Point Energy	-1488.54669577
CPCM Dielectric	-0.0270308	Eh
Nuclear Repulsion	1610.84204598	Eh
Dispersion correction	-0.017099894	Eh

Report data

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