Imicyafos_CONF47_octanol

Title:	Imicyafos_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383047
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21N4O2PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Imicyafos_CONF47_octanol
S	1.817046	1.038911	0.023536
P	0.955869	-0.536260	-1.024888
O	0.500663	0.070910	-2.415650
O	1.803605	-1.748150	-1.120730
N	-0.488974	-0.980646	-0.258439
N	-2.443548	-0.789197	0.742760
N	-1.452944	1.095048	-0.383637
N	-2.943197	2.993246	0.090318
C	-0.790632	-2.340846	0.186131
C	-1.961400	-2.105846	1.135176
C	-1.516890	-0.134947	0.039121
C	-3.610311	-0.214907	1.386834
C	-3.314283	0.415223	2.736917
C	2.877232	0.104787	1.187684
C	0.634554	1.421266	-2.898686
C	2.120892	-0.546460	2.330897
C	1.947778	1.629645	-3.608474
C	3.080245	-1.155494	3.342973
C	-2.284896	2.054041	-0.096082
H	-1.072124	-2.963210	-0.663928
H	0.058055	-2.798149	0.687424
H	-1.644206	-2.100102	2.181214
H	-2.745213	-2.852270	1.016385
H	-4.075222	0.504866	0.715454
H	-4.330205	-1.025972	1.501661
H	-4.238066	0.798408	3.170898
H	-2.896330	-0.309568	3.436288
H	-2.617122	1.248983	2.652909
H	3.561099	0.867533	1.566259
H	3.475527	-0.613641	0.628524
H	0.504560	2.132591	-2.081901
H	-0.204322	1.563907	-3.578875
H	1.457712	-1.323981	1.945061
H	1.485380	0.196280	2.817853
H	3.732897	-0.397693	3.780044
H	2.534525	-1.630225	4.159063
H	3.714482	-1.916466	2.885137
H	1.976411	2.643474	-4.010570
H	2.797173	1.516335	-2.934084
H	2.068592	0.936373	-4.441008

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	C14	1.830798
S1	P2	2.078938
P2	O3	1.584325
P2	O4	1.482066
P2	N5	1.694843
O3	C15	1.440386
N5	C9	1.462458
N5	C11	1.363950
N6	C12	1.451198
N6	C10	1.456029
N6	C11	1.334858
N7	C19	1.301729
N7	C11	1.302191
N8	C19	1.161986
C9	H21	1.086596
C9	H20	1.090493
C9	C10	1.525323
C10	H23	1.088863
C10	H22	1.093088
C12	C13	1.519020
C12	H24	1.088562
C12	H25	1.090532
C13	H28	1.090067
C13	H26	1.090204
C13	H27	1.090471
C14	H29	1.092142
C14	C16	1.517600
C14	H30	1.089383
C15	H31	1.090880
C15	C17	1.507242
C15	H32	1.089365
C16	C18	1.521702
C16	H33	1.092344
C16	H34	1.092092
C17	H40	1.090108
C17	H38	1.091032
C17	H39	1.090465
C18	H37	1.091306
C18	H36	1.090497
C18	H35	1.091443

Solvation input


CPCM Dielectric	-0.04144809Eh
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	-1541.04441347	Eh
Nuclear Repulsion	1934.24450436	Eh
Electronic Energy	-3475.28891783	Eh
One Electron Energy	-5958.43811321	Eh
Two Electron Energy	2483.14919538	Eh
Potential Energy	-3077.00125650	Eh
Kinetic Energy	1535.95684304	Eh
Virial Ratio	2.00331231
Dispersion correction	-0.021107652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.91872	-2.90551	0.01322
y	-5.13257	2.66109	-2.47148
z	15.36590	-13.60012	1.76578
μ [Debye]			7.72069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04441347	Eh
Final Single Point Energy	-1541.06552112
CPCM Dielectric	-0.04144809	Eh
Nuclear Repulsion	1934.24450436	Eh
Dispersion correction	-0.021107652	Eh

Report data

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