Azamethiphos_CONF65_octanol

Title:	Azamethiphos_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387583
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H10ClN2O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Azamethiphos_CONF65_octanol
Cl	-4.905151	0.115476	-1.974612
S	1.274442	1.603470	1.343603
P	2.791130	0.573201	0.363394
O	-0.772022	-2.302501	-0.046505
O	1.960306	-0.222850	-0.748709
O	3.588970	1.732708	-0.376764
O	1.064635	-2.521277	1.238918
O	3.674531	-0.253408	1.210231
N	-0.286065	-0.635274	1.322638
N	-2.099881	0.835991	0.715269
C	-1.416492	-0.269140	0.623887
C	0.456455	0.207887	2.203299
C	-1.702797	-1.329706	-0.221918
C	0.122821	-1.872177	0.890557
C	-2.779984	-1.278991	-1.059827
C	-3.518782	-0.094636	-0.969773
C	-3.161360	0.916989	-0.091823
C	2.618713	-1.225601	-1.541923
C	2.994619	2.632582	-1.320889
H	-0.212390	0.672846	2.925397
H	1.187336	-0.383659	2.749373
H	-3.041567	-2.081020	-1.736533
H	-3.746944	1.825575	-0.036250
H	3.383044	-0.779018	-2.178946
H	1.854122	-1.677350	-2.168234
H	3.070959	-1.994624	-0.917221
H	3.807965	3.061036	-1.901414
H	2.468846	3.437944	-0.807077
H	2.307494	2.123998	-1.997165

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.725070
S2	P3	2.079088
S2	C12	1.831893
P3	O6	1.590232
P3	O5	1.600231
P3	O8	1.476757
O4	C14	1.365287
O4	C13	1.357734
O5	C18	1.438123
O6	C19	1.433317
O7	C14	1.195701
N9	C14	1.372520
N9	C11	1.378467
N9	C12	1.427522
N10	C17	1.335925
N10	C11	1.302569
C11	C13	1.386419
C12	H20	1.088561
C12	H21	1.087341
C13	C15	1.365648
C15	C16	1.398796
C15	H22	1.081484
C16	C17	1.386338
C17	H23	1.082370
C18	H26	1.089117
C18	H24	1.090613
C18	H25	1.086712
C19	H28	1.090435
C19	H27	1.087251
C19	H29	1.090022

Solvation input


CPCM Dielectric	-0.03845625Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2034.60706900	Eh
Nuclear Repulsion	1996.99079665	Eh
Electronic Energy	-4031.59786565	Eh
One Electron Energy	-6771.68327391	Eh
Two Electron Energy	2740.08540826	Eh
Potential Energy	-4063.77187696	Eh
Kinetic Energy	2029.16480796	Eh
Virial Ratio	2.00268202
Dispersion correction	-0.015567412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.42594	-16.37260	-1.94665
y	3.28135	-2.19871	1.08264
z	-3.58258	1.74420	-1.83839
μ [Debye]			7.34101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.607069	Eh
Final Single Point Energy	-2034.62263641
CPCM Dielectric	-0.03845625	Eh
Nuclear Repulsion	1996.99079665	Eh
Dispersion correction	-0.015567412	Eh

Report data

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