Propetamphos_CONF102_octanol

Title:	Propetamphos_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394904
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_CONF102_octanol
S	-1.460994	0.792176	1.719857
P	-2.128085	-0.033722	0.114470
O	-1.035886	-0.237106	-1.084390
O	3.268993	0.351041	0.349376
O	-2.611855	-1.558162	0.244115
O	3.018147	-1.700665	-0.509475
N	-3.374898	0.750941	-0.608801
C	4.666862	0.143808	0.639597
C	-3.498767	2.204083	-0.632916
C	0.181038	-0.863313	-0.950596
C	4.997677	1.081692	1.780919
C	5.498097	0.416880	-0.598890
C	-2.548624	2.891621	-1.596422
C	1.183324	-0.151166	-0.423796
C	2.560016	-0.617433	-0.221299
C	0.178796	-2.247532	-1.485945
C	-3.546635	-1.928109	1.258119
H	4.815266	-0.888630	0.965207
H	-3.344169	2.574348	0.380648
H	-4.532944	2.431214	-0.892717
H	-3.787642	0.277962	-1.404893
H	4.393212	0.866041	2.662962
H	4.840609	2.125066	1.501374
H	6.044437	0.965855	2.061851
H	6.555585	0.284702	-0.366931
H	5.358280	1.441360	-0.948654
H	5.254948	-0.262863	-1.415688
H	-2.668474	2.512393	-2.612574
H	-2.739765	3.965633	-1.616389
H	-1.507578	2.748516	-1.301800
H	0.977646	0.862933	-0.107213
H	-0.220606	-2.250105	-2.502252
H	-0.474078	-2.884175	-0.884928
H	1.168122	-2.689063	-1.500135
H	-3.620401	-3.013150	1.239654
H	-3.207750	-1.612155	2.245932
H	-4.530559	-1.499546	1.061696

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	1.924678
P2	N7	1.641146
P2	O5	1.604605
P2	O3	1.634481
O3	C10	1.375115
O4	C8	1.442640
O4	C15	1.329007
O5	C17	1.427893
O6	C15	1.210917
N7	C9	1.458611
N7	H21	1.013819
C8	H18	1.092691
C8	C12	1.516367
C8	C11	1.513830
C9	H20	1.090233
C9	H19	1.090096
C9	C13	1.517835
C10	C16	1.484138
C10	C14	1.337628
C11	H23	1.091533
C11	H24	1.089976
C11	H22	1.090818
C12	H25	1.090668
C12	H26	1.091532
C12	H27	1.090106
C13	H30	1.091356
C13	H29	1.091071
C13	H28	1.091212
C14	C15	1.467546
C14	H31	1.082093
C16	H32	1.091975
C16	H34	1.083474
C16	H33	1.092145
C17	H36	1.091075
C17	H37	1.091034
C17	H35	1.087702

Solvation input


CPCM Dielectric	-0.02484696Eh
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	-1488.52944237	Eh
Nuclear Repulsion	1597.90862843	Eh
Electronic Energy	-3086.43807080	Eh
One Electron Energy	-5221.79007281	Eh
Two Electron Energy	2135.35200201	Eh
Potential Energy	-2972.27638887	Eh
Kinetic Energy	1483.74694650	Eh
Virial Ratio	2.00322326
Dispersion correction	-0.016221936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.73675	-11.33184	-1.59508
y	5.44238	-5.23359	0.20879
z	-3.64033	2.70227	-0.93805
μ [Debye]			4.73336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52944237	Eh
Final Single Point Energy	-1488.54566431
CPCM Dielectric	-0.02484696	Eh
Nuclear Repulsion	1597.90862843	Eh
Dispersion correction	-0.016221936	Eh

Report data

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