Propetamphos_CONF133_gas

Title:	Propetamphos_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395065
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_CONF133_gas
S	-2.715265	-0.441508	1.819394
P	-2.221900	-0.072515	0.005795
O	-0.644001	0.184050	-0.299913
O	3.873780	0.472151	-0.096251
O	-2.494011	-1.225236	-1.083369
O	3.220869	-1.566887	0.556252
N	-2.947347	1.252775	-0.659893
C	5.258154	0.121268	0.043436
C	-3.294130	2.454987	0.085171
C	0.455041	-0.556171	0.034707
C	6.011021	1.426049	0.212924
C	5.732704	-0.662933	-1.167816
C	-4.574691	3.076660	-0.440096
C	1.615303	0.108290	-0.060466
C	2.949150	-0.454295	0.177038
C	0.244614	-1.978465	0.412835
C	-3.775106	-1.843465	-1.118181
H	5.381973	-0.491097	0.940576
H	-2.477453	3.182463	0.051348
H	-3.420377	2.169924	1.129047
H	-2.746385	1.410454	-1.638642
H	7.073329	1.225080	0.351592
H	5.659478	1.978659	1.083945
H	5.902862	2.064706	-0.664727
H	5.197011	-1.604513	-1.272925
H	6.793006	-0.896552	-1.065127
H	5.605284	-0.082830	-2.083090
H	-4.824588	3.969631	0.132732
H	-4.481120	3.376277	-1.485423
H	-5.406076	2.377355	-0.360925
H	1.580886	1.147707	-0.359725
H	1.190148	-2.465816	0.616273
H	-0.265786	-2.513716	-0.388632
H	-0.383827	-2.046521	1.302422
H	-3.735357	-2.609120	-1.889014
H	-4.015667	-2.304594	-0.159357
H	-4.555619	-1.122723	-1.369289

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	1.915387
P2	N7	1.651002
P2	O3	1.627590
P2	O5	1.609064
O3	C10	1.366672
O4	C8	1.434964
O4	C15	1.337135
O5	C17	1.422893
O6	C15	1.206439
N7	H21	1.011532
N7	C9	1.456260
C8	C11	1.515912
C8	C12	1.518980
C8	H18	1.093244
C9	H19	1.094224
C9	H20	1.089439
C9	C13	1.517307
C10	C16	1.486668
C10	C14	1.340438
C11	H22	1.090007
C11	H23	1.089788
C11	H24	1.090804
C12	H27	1.091092
C12	H26	1.090579
C12	H25	1.088388
C13	H29	1.091437
C13	H30	1.089264
C13	H28	1.089944
C14	H31	1.082187
C14	C15	1.466989
C16	H33	1.090574
C16	H32	1.083020
C16	H34	1.091300
C17	H35	1.087194
C17	H37	1.091661
C17	H36	1.090804

Total SCF energy

	Value	Units
Total Energy	-1488.51154060	Eh
Nuclear Repulsion	1558.90998932	Eh
Electronic Energy	-3047.42152992	Eh
One Electron Energy	-5142.88662625	Eh
Two Electron Energy	2095.46509633	Eh
Potential Energy	-2972.30432399	Eh
Kinetic Energy	1483.79278338	Eh
Virial Ratio	2.00318020
Dispersion correction	-0.015322351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.56019	-10.20217	-0.64198
y	6.77404	-5.98234	0.79170
z	-7.10981	5.79858	-1.31123
μ [Debye]			4.22140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5115406	Eh
Final Single Point Energy	-1488.52686295
Nuclear Repulsion	1558.90998932	Eh
Dispersion correction	-0.015322351	Eh

Report data

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