Propetamphos_CONF327_water

Title:	Propetamphos_CONF327_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394572
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_CONF327_water
S	-1.798915	0.818576	1.758835
P	-2.056791	-0.091298	0.080508
O	-0.884204	0.175717	-1.026506
O	3.235998	-0.181250	0.001634
O	-1.990524	-1.693881	0.117349
O	2.990977	-2.334117	-0.551460
N	-3.460185	0.246036	-0.701031
C	4.655186	-0.331539	0.250324
C	-4.061812	1.575611	-0.721277
C	0.462846	0.216096	-0.723196
C	4.882650	-0.904912	1.634499
C	5.254971	1.048423	0.091258
C	-3.368143	2.562427	-1.640959
C	1.107501	-0.955684	-0.657213
C	2.527595	-1.220497	-0.403554
C	0.951232	1.611469	-0.591221
C	-2.741574	-2.417877	1.095765
H	5.076606	-0.997895	-0.505054
H	-4.079089	1.954262	0.300225
H	-5.101450	1.447670	-1.021546
H	-3.622430	-0.296899	-1.542404
H	4.452688	-1.899462	1.746748
H	4.460007	-0.254926	2.402153
H	5.953816	-0.987717	1.819713
H	4.843279	1.751111	0.817397
H	5.088819	1.444585	-0.910751
H	6.331458	0.995092	0.251800
H	-3.917877	3.503886	-1.664247
H	-2.353249	2.779464	-1.304345
H	-3.314644	2.182310	-2.661876
H	0.539325	-1.857204	-0.846821
H	0.556223	2.210331	-1.413116
H	2.030348	1.695340	-0.589344
H	0.563716	2.044876	0.334061
H	-3.813531	-2.287095	0.948579
H	-2.490275	-3.467539	0.969215
H	-2.475282	-2.105416	2.105568

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	1.926435
P2	N7	1.641375
P2	O5	1.604376
P2	O3	1.634545
O3	C10	1.381366
O4	C8	1.448630
O4	C15	1.321381
O5	C17	1.430225
O6	C15	1.215215
N7	C9	1.459498
N7	H21	1.014401
C8	C11	1.515400
C8	H18	1.091889
C8	C12	1.513056
C9	H20	1.089669
C9	H19	1.089560
C9	C13	1.516838
C10	C16	1.484252
C10	C14	1.339030
C11	H24	1.090210
C11	H23	1.091055
C11	H22	1.089310
C12	H25	1.091118
C12	H27	1.089698
C12	H26	1.090217
C13	H30	1.090698
C13	H28	1.090456
C13	H29	1.091065
C14	H31	1.082365
C14	C15	1.466675
C16	H33	1.082372
C16	H32	1.090953
C16	H34	1.092775
C17	H36	1.086718
C17	H35	1.089890
C17	H37	1.090067

Solvation input


CPCM Dielectric	-0.03117677Eh
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	-1488.51937133	Eh
Nuclear Repulsion	1607.50385989	Eh
Electronic Energy	-3096.02323123	Eh
One Electron Energy	-5240.70431707	Eh
Two Electron Energy	2144.68108585	Eh
Potential Energy	-2972.26101101	Eh
Kinetic Energy	1483.74163967	Eh
Virial Ratio	2.00322006
Dispersion correction	-0.017035348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.55313	-10.66098	-1.10786
y	8.35775	-7.34140	1.01635
z	-1.17985	0.22105	-0.95881
μ [Debye]			4.53240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51937133	Eh
Final Single Point Energy	-1488.53640668
CPCM Dielectric	-0.03117677	Eh
Nuclear Repulsion	1607.50385989	Eh
Dispersion correction	-0.017035348	Eh

Report data

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