Propetamphos_CONF183_octanol

Title:	Propetamphos_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394856
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_CONF183_octanol
S	-1.284493	2.543751	-0.810052
P	-1.896115	0.768397	-0.391512
O	-1.145787	-0.469124	-1.153654
O	3.105117	0.115025	0.609094
O	-1.666430	0.272292	1.116695
O	3.024850	-1.610171	-0.810999
N	-3.471896	0.515365	-0.770065
C	4.491229	-0.132913	0.928164
C	-4.137845	-0.782529	-0.900783
C	0.142227	-0.899894	-1.098139
C	4.596043	-1.217604	1.982718
C	5.057585	1.188046	1.403271
C	-4.040492	-1.660542	0.330666
C	1.079657	-0.267277	-0.374357
C	2.477689	-0.687262	-0.248198
C	0.281788	-2.116068	-1.941384
C	-2.091701	1.100217	2.199773
H	5.015570	-0.445321	0.021925
H	-3.766240	-1.325037	-1.774537
H	-5.186290	-0.558155	-1.094803
H	-3.858281	1.240425	-1.357818
H	4.070127	-0.931560	2.895446
H	5.643993	-1.379366	2.238256
H	4.194121	-2.169863	1.636946
H	6.115339	1.068246	1.638641
H	4.553215	1.541612	2.304275
H	4.976377	1.958857	0.635818
H	-4.385521	-1.138253	1.223589
H	-4.675128	-2.536017	0.190367
H	-3.029796	-2.024777	0.510408
H	0.823825	0.624467	0.181674
H	1.290922	-2.506990	-1.950463
H	-0.012560	-1.886070	-2.967676
H	-0.393847	-2.894700	-1.580800
H	-1.947380	0.524209	3.110700
H	-1.493729	2.010702	2.252999
H	-3.146004	1.367918	2.113189

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	1.923834
P2	O5	1.604233
P2	N7	1.640248
P2	O3	1.635638
O3	C10	1.359274
O4	C8	1.443809
O4	C15	1.331270
O5	C17	1.428066
O6	C15	1.211566
N7	H21	1.010178
N7	C9	1.464617
C8	H18	1.092612
C8	C12	1.513743
C8	C11	1.516451
C9	C13	1.515537
C9	H20	1.089598
C9	H19	1.093550
C10	C16	1.486479
C10	C14	1.342699
C11	H23	1.090718
C11	H22	1.091550
C11	H24	1.089907
C12	H25	1.090227
C12	H26	1.091424
C12	H27	1.090747
C13	H30	1.089257
C13	H28	1.090478
C13	H29	1.090368
C14	H31	1.081586
C14	C15	1.465195
C16	H33	1.092161
C16	H32	1.082245
C16	H34	1.092141
C17	H37	1.091199
C17	H35	1.087383
C17	H36	1.090590

Solvation input


CPCM Dielectric	-0.02480373Eh
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	-1488.53019616	Eh
Nuclear Repulsion	1609.24269664	Eh
Electronic Energy	-3097.77289280	Eh
One Electron Energy	-5244.16726327	Eh
Two Electron Energy	2146.39437047	Eh
Potential Energy	-2972.26837750	Eh
Kinetic Energy	1483.73818134	Eh
Virial Ratio	2.00322969
Dispersion correction	-0.016806381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.01677	-7.83757	-1.82080
y	-10.30624	9.56017	-0.74606
z	10.91537	-9.94509	0.97028
μ [Debye]			5.57655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53019616	Eh
Final Single Point Energy	-1488.54700254
CPCM Dielectric	-0.02480373	Eh
Nuclear Repulsion	1609.24269664	Eh
Dispersion correction	-0.016806381	Eh

Report data

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