Propetamphos_CONF126_water

Title:	Propetamphos_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394678
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_CONF126_water
S	-2.648290	-0.330674	1.897474
P	-2.225889	-0.029764	0.042542
O	-0.633303	0.210212	-0.271501
O	3.883288	0.447621	-0.075168
O	-2.481628	-1.238638	-0.976548
O	3.222935	-1.614907	0.485598
N	-2.963867	1.260319	-0.639557
C	5.279253	0.095576	0.052484
C	-3.319737	2.491650	0.055845
C	0.453412	-0.557316	0.033655
C	6.019437	1.389755	0.310254
C	5.762124	-0.600878	-1.205171
C	-4.615843	3.063813	-0.478823
C	1.624895	0.096190	-0.052997
C	2.952751	-0.478420	0.153469
C	0.224200	-1.986050	0.366852
C	-3.768656	-1.859282	-1.045947
H	5.400700	-0.565720	0.913210
H	-2.517481	3.227798	-0.035014
H	-3.422206	2.262928	1.115750
H	-2.856133	1.356336	-1.643352
H	5.920342	2.082182	-0.527195
H	7.080068	1.179718	0.445331
H	5.661770	1.883245	1.214228
H	6.817588	-0.851962	-1.097198
H	5.660701	0.047850	-2.076658
H	5.223817	-1.527917	-1.400031
H	-4.859793	3.988071	0.045125
H	-4.539844	3.297016	-1.541965
H	-5.442515	2.366987	-0.340522
H	1.598669	1.144589	-0.323105
H	1.149511	-2.483999	0.625574
H	-0.219858	-2.508610	-0.481188
H	-0.462944	-2.081869	1.208922
H	-4.123094	-2.147188	-0.055626
H	-4.497030	-1.196124	-1.512400
H	-3.654250	-2.751553	-1.655679

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	1.926069
P2	N7	1.635293
P2	O3	1.640897
P2	O5	1.601663
O3	C10	1.364979
O4	C8	1.445320
O4	C15	1.332564
O5	C17	1.430544
O6	C15	1.214459
N7	H21	1.014116
N7	C9	1.458219
C8	C11	1.513016
C8	C12	1.516545
C8	H18	1.092205
C9	H19	1.092604
C9	H20	1.089134
C9	C13	1.514309
C10	C16	1.484870
C10	C14	1.344229
C11	H23	1.089633
C11	H24	1.090242
C11	H22	1.091144
C12	H26	1.091157
C12	H25	1.090278
C12	H27	1.089562
C13	H29	1.091068
C13	H30	1.089991
C13	H28	1.090085
C14	H31	1.082953
C14	C15	1.461508
C16	H33	1.090609
C16	H32	1.082169
C16	H34	1.091068
C17	H37	1.086743
C17	H36	1.089902
C17	H35	1.090528

Solvation input


CPCM Dielectric	-0.02944569Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52028350	Eh
Nuclear Repulsion	1556.67299075	Eh
Electronic Energy	-3045.19327425	Eh
One Electron Energy	-5138.98310703	Eh
Two Electron Energy	2093.78983278	Eh
Potential Energy	-2972.25822836	Eh
Kinetic Energy	1483.73794486	Eh
Virial Ratio	2.00322317
Dispersion correction	-0.015334370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.28634	-10.32656	-1.04022
y	6.46611	-5.32409	1.14202
z	-7.48212	5.39849	-2.08364
μ [Debye]			6.59292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5202835	Eh
Final Single Point Energy	-1488.53561787
CPCM Dielectric	-0.02944569	Eh
Nuclear Repulsion	1556.67299075	Eh
Dispersion correction	-0.015334370	Eh

Report data

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