Propetamphos_CONF185_octanol

Title:	Propetamphos_CONF185_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394854
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_CONF185_octanol
S	-1.315283	2.514217	-0.928647
P	-1.904302	0.756178	-0.414914
O	-1.156417	-0.512720	-1.125596
O	3.096108	0.134906	0.607846
O	-1.646456	0.345135	1.113936
O	3.013158	-1.648640	-0.738251
N	-3.483312	0.469130	-0.756694
C	4.483400	-0.098119	0.930378
C	-4.131769	-0.843388	-0.810261
C	0.128117	-0.951289	-1.043664
C	4.592360	-1.120983	2.045544
C	5.057017	1.245704	1.325618
C	-4.034654	-1.637122	0.477585
C	1.070876	-0.284296	-0.359290
C	2.467437	-0.702728	-0.213789
C	0.259448	-2.218167	-1.811300
C	-2.022790	1.245578	2.156826
H	5.000766	-0.464069	0.040297
H	-3.745491	-1.437065	-1.643556
H	-5.180842	-0.646097	-1.028622
H	-3.881942	1.154000	-1.383344
H	5.641833	-1.276529	2.298260
H	4.178413	-2.088250	1.761464
H	4.079507	-0.777046	2.945620
H	4.569132	1.644635	2.216893
H	4.958872	1.976478	0.521314
H	6.119208	1.138977	1.545997
H	-4.644371	-2.536015	0.387857
H	-3.018200	-1.961219	0.696420
H	-4.405752	-1.064862	1.328130
H	0.821235	0.639535	0.145184
H	1.257709	-2.634305	-1.763139
H	0.005869	-2.043511	-2.859368
H	-0.447714	-2.956781	-1.428254
H	-3.092588	1.461483	2.135492
H	-1.778210	0.758016	3.098112
H	-1.467208	2.181931	2.085266

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	1.923945
P2	O5	1.604002
P2	N7	1.640879
P2	O3	1.635391
O3	C10	1.359810
O4	C8	1.443228
O4	C15	1.331143
O5	C17	1.428301
O6	C15	1.211454
N7	H21	1.010269
N7	C9	1.464947
C8	H18	1.092626
C8	C12	1.513642
C8	C11	1.517141
C9	C13	1.515913
C9	H20	1.089568
C9	H19	1.093638
C10	C16	1.487109
C10	C14	1.342402
C11	H22	1.090621
C11	H24	1.091535
C11	H23	1.089798
C12	H27	1.090049
C12	H25	1.091581
C12	H26	1.091132
C13	H29	1.089085
C13	H30	1.090239
C13	H28	1.089869
C14	H31	1.081794
C14	C15	1.465141
C16	H33	1.092361
C16	H32	1.082597
C16	H34	1.091949
C17	H37	1.091123
C17	H36	1.087913
C17	H35	1.091576

Solvation input


CPCM Dielectric	-0.02467851Eh
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	-1488.53011415	Eh
Nuclear Repulsion	1609.40342065	Eh
Electronic Energy	-3097.93353480	Eh
One Electron Energy	-5244.46304308	Eh
Two Electron Energy	2146.52950828	Eh
Potential Energy	-2972.26440141	Eh
Kinetic Energy	1483.73428726	Eh
Virial Ratio	2.00323227
Dispersion correction	-0.016782476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.27397	-8.03214	-1.75817
y	-9.80237	9.09327	-0.70910
z	11.56293	-10.52900	1.03394
μ [Debye]			5.48876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53011415	Eh
Final Single Point Energy	-1488.54689662
CPCM Dielectric	-0.02467851	Eh
Nuclear Repulsion	1609.40342065	Eh
Dispersion correction	-0.016782476	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License