Propetamphos_CONF545_water

Title:	Propetamphos_CONF545_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394515
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_CONF545_water
S	-1.302185	1.174171	2.070649
P	-1.988292	0.525374	0.391781
O	-0.950882	0.560096	-0.864975
O	3.402515	0.052761	0.506482
O	-2.351104	-1.041411	0.333156
O	2.828355	-1.574767	-0.918999
N	-3.263237	1.375899	-0.187277
C	4.755237	-0.443485	0.634381
C	-4.253424	0.877287	-1.145329
C	0.175243	-0.223493	-0.986561
C	5.251901	0.033050	1.981655
C	5.606835	0.068232	-0.510242
C	-3.682557	0.500472	-2.497765
C	1.247223	0.106154	-0.255755
C	2.543773	-0.578325	-0.287997
C	0.008468	-1.287649	-2.006930
C	-3.178568	-1.608326	1.353476
H	4.734588	-1.535224	0.623524
H	-4.972300	1.684823	-1.272768
H	-4.807265	0.032616	-0.727914
H	-3.584605	2.111630	0.423885
H	4.625408	-0.337619	2.793260
H	5.283901	1.122290	2.035898
H	6.262479	-0.339261	2.147616
H	6.627128	-0.297672	-0.393214
H	5.641259	1.158716	-0.517367
H	5.244994	-0.273546	-1.479599
H	-3.115480	1.321448	-2.936207
H	-3.040376	-0.378042	-2.450998
H	-4.502974	0.261629	-3.174615
H	1.173256	0.955580	0.410328
H	-0.381038	-0.851009	-2.928281
H	-0.723105	-2.023152	-1.666972
H	0.934665	-1.801641	-2.230570
H	-2.749121	-1.445041	2.342290
H	-4.185395	-1.190016	1.324957
H	-3.231291	-2.676084	1.158554

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	1.926208
P2	N7	1.638348
P2	O3	1.629988
P2	O5	1.609312
O3	C10	1.377299
O4	C15	1.329250
O4	C8	1.446539
O5	C17	1.430784
O6	C15	1.213279
N7	H21	1.009008
N7	C9	1.465247
C8	H18	1.091988
C8	C11	1.512914
C8	C12	1.515663
C9	C13	1.515573
C9	H19	1.088640
C9	H20	1.092906
C10	C14	1.338613
C10	C16	1.483710
C11	H23	1.091059
C11	H24	1.089691
C11	H22	1.090226
C12	H27	1.089676
C12	H26	1.091050
C12	H25	1.090220
C13	H28	1.089867
C13	H29	1.089206
C13	H30	1.090072
C14	H31	1.081971
C14	C15	1.466490
C16	H32	1.091447
C16	H34	1.082610
C16	H33	1.091666
C17	H35	1.090339
C17	H36	1.090641
C17	H37	1.086684

Solvation input


CPCM Dielectric	-0.03081690Eh
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	-1488.51969222	Eh
Nuclear Repulsion	1601.10606125	Eh
Electronic Energy	-3089.62575347	Eh
One Electron Energy	-5228.21310462	Eh
Two Electron Energy	2138.58735115	Eh
Potential Energy	-2972.26148771	Eh
Kinetic Energy	1483.74179548	Eh
Virial Ratio	2.00322017
Dispersion correction	-0.017003081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.44024	-8.47237	-2.03213
y	-5.12248	4.94228	-0.18021
z	-7.14645	6.58862	-0.55784
μ [Debye]			5.37590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51969222	Eh
Final Single Point Energy	-1488.5366953
CPCM Dielectric	-0.0308169	Eh
Nuclear Repulsion	1601.10606125	Eh
Dispersion correction	-0.017003081	Eh

Report data

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