Propetamphos_CONF45_octanol

Title:	Propetamphos_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394762
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_CONF45_octanol
S	-1.702418	-0.294972	2.426156
P	-2.150638	-0.068243	0.571388
O	-1.364432	-1.075869	-0.466391
O	2.903587	0.566028	0.276898
O	-3.634263	-0.477938	0.132515
O	2.942524	-1.281684	-0.983456
N	-1.934640	1.434479	-0.017977
C	4.337904	0.716169	0.224460
C	-2.157823	1.868312	-1.392689
C	-0.033235	-1.213369	-0.691970
C	4.721908	1.503014	1.459830
C	4.741126	1.418970	-1.057131
C	-1.025553	2.751419	-1.877160
C	0.872494	-0.375987	-0.159242
C	2.321708	-0.449264	-0.358706
C	0.195573	-2.381512	-1.582478
C	-4.168038	-1.771624	0.422095
H	4.802282	-0.271867	0.267228
H	-3.110453	2.398630	-1.465254
H	-2.240865	0.989611	-2.032111
H	-1.794290	2.163767	0.666764
H	4.267584	2.495506	1.462332
H	5.804063	1.631810	1.489802
H	4.426081	0.984678	2.372716
H	4.471804	0.845867	-1.944199
H	5.822948	1.557016	-1.073669
H	4.277975	2.404798	-1.128459
H	-1.222691	3.091608	-2.894385
H	-0.916440	3.637154	-1.248991
H	-0.076750	2.214285	-1.876420
H	0.544041	0.436710	0.473552
H	-0.108199	-3.297536	-1.070151
H	1.229727	-2.482353	-1.885260
H	-0.426210	-2.293527	-2.475416
H	-3.748049	-2.528575	-0.240745
H	-3.981764	-2.056311	1.459070
H	-5.241894	-1.715323	0.260626

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	1.921580
P2	N7	1.628551
P2	O5	1.600501
P2	O3	1.646334
O3	C10	1.357158
O4	C8	1.443107
O4	C15	1.331688
O5	C17	1.429124
O6	C15	1.211878
N7	C9	1.458717
N7	H21	1.010163
C8	C11	1.514174
C8	C12	1.516243
C8	H18	1.092562
C9	H19	1.092706
C9	H20	1.089895
C9	C13	1.515462
C10	C16	1.486579
C10	C14	1.343634
C11	H24	1.090663
C11	H23	1.090205
C11	H22	1.091539
C12	H26	1.090720
C12	H27	1.091537
C12	H25	1.089895
C13	H30	1.090294
C13	H28	1.090568
C13	H29	1.091342
C14	C15	1.464710
C14	H31	1.081104
C16	H33	1.082276
C16	H34	1.091647
C16	H32	1.092637
C17	H36	1.091358
C17	H37	1.087386
C17	H35	1.090285

Solvation input


CPCM Dielectric	-0.02498962Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.53265705	Eh
Nuclear Repulsion	1613.45911015	Eh
Electronic Energy	-3101.99176720	Eh
One Electron Energy	-5252.34969194	Eh
Two Electron Energy	2150.35792474	Eh
Potential Energy	-2972.27516343	Eh
Kinetic Energy	1483.74250638	Eh
Virial Ratio	2.00322842
Dispersion correction	-0.016846385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.22082	-15.02011	-0.79929
y	9.15310	-8.05824	1.09486
z	-11.27755	9.93694	-1.34061
μ [Debye]			4.84599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53265705	Eh
Final Single Point Energy	-1488.54950344
CPCM Dielectric	-0.02498962	Eh
Nuclear Repulsion	1613.45911015	Eh
Dispersion correction	-0.016846385	Eh

Report data

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