Propetamphos_CONF34_water

Title:	Propetamphos_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394566
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_CONF34_water
S	-1.701849	0.310461	2.014607
P	-2.165673	-0.160491	0.207035
O	-1.298146	-1.398127	-0.442940
O	2.830224	0.670549	-0.084932
O	-3.614860	-0.811206	0.008660
O	3.041467	-1.479615	-0.670732
N	-2.049845	1.026301	-0.910048
C	4.260457	0.870627	-0.044338
C	-2.183184	2.453803	-0.644541
C	0.052704	-1.519925	-0.551175
C	4.821122	0.366445	1.271127
C	4.479486	2.356629	-0.229412
C	-1.208478	3.257015	-1.480785
C	0.879185	-0.485110	-0.325001
C	2.339433	-0.529671	-0.389762
C	0.394189	-2.911882	-0.941168
C	-4.085302	-1.871568	0.845893
H	4.718952	0.331255	-0.876198
H	-1.994348	2.619827	0.415087
H	-3.206752	2.781905	-0.839822
H	-2.184087	0.755200	-1.877660
H	5.894927	0.552198	1.303128
H	4.669888	-0.704477	1.402454
H	4.366664	0.886965	2.115550
H	4.073650	2.707199	-1.178675
H	5.547963	2.570131	-0.226771
H	4.022430	2.931654	0.577580
H	-1.337283	4.321310	-1.284062
H	-0.176557	2.990553	-1.250266
H	-1.372547	3.096003	-2.547287
H	0.470825	0.479663	-0.058910
H	-0.143049	-3.181504	-1.852207
H	0.070529	-3.603534	-0.160788
H	1.453909	-3.050574	-1.110207
H	-3.651884	-2.824913	0.544305
H	-3.851549	-1.683315	1.894136
H	-5.164700	-1.914125	0.725859

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	1.924642
P2	O3	1.645240
P2	O5	1.600914
P2	N7	1.633942
O3	C10	1.360641
O4	C8	1.444730
O4	C15	1.332038
O5	C17	1.430609
O6	C15	1.214162
N7	H21	1.013800
N7	C9	1.458093
C8	C12	1.513416
C8	C11	1.516243
C8	H18	1.092305
C9	H19	1.089052
C9	H20	1.092464
C9	C13	1.514762
C10	C16	1.485345
C10	C14	1.343528
C11	H23	1.089492
C11	H24	1.091111
C11	H22	1.090223
C12	H26	1.089602
C12	H25	1.090276
C12	H27	1.091233
C13	H29	1.090414
C13	H28	1.089961
C13	H30	1.090995
C14	H31	1.080902
C14	C15	1.462362
C16	H34	1.082043
C16	H33	1.091848
C16	H32	1.091473
C17	H35	1.089804
C17	H36	1.090364
C17	H37	1.086885

Solvation input


CPCM Dielectric	-0.02965821Eh
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	-1488.52131070	Eh
Nuclear Repulsion	1608.79562867	Eh
Electronic Energy	-3097.31693937	Eh
One Electron Energy	-5243.31114803	Eh
Two Electron Energy	2145.99420866	Eh
Potential Energy	-2972.26607552	Eh
Kinetic Energy	1483.74476482	Eh
Virial Ratio	2.00321925
Dispersion correction	-0.016159519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.79642	-14.81256	-1.01614
y	9.21232	-8.60975	0.60257
z	-4.60401	3.21910	-1.38491
μ [Debye]			4.62691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5213107	Eh
Final Single Point Energy	-1488.53747022
CPCM Dielectric	-0.02965821	Eh
Nuclear Repulsion	1608.79562867	Eh
Dispersion correction	-0.016159519	Eh

Report data

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