Imicyafos_CONF638_octanol

Title:	Imicyafos_CONF638_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383019
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_CONF638_octanol
S	2.193466	1.155036	0.371911
P	1.251081	-0.154677	-0.924082
O	0.938336	0.872819	-2.093305
O	2.031106	-1.372555	-1.257526
N	-0.237539	-0.655343	-0.282802
N	-2.089758	-0.582490	0.913490
N	-1.126010	1.439305	0.038165
N	-2.629385	3.242867	0.770848
C	-0.594093	-2.064415	-0.105230
C	-1.716817	-1.987874	0.924760
C	-1.204241	0.157747	0.250268
C	-3.253969	-0.140964	1.658828
C	-4.541884	-0.246784	0.863907
C	3.193311	-0.027534	1.346670
C	-0.051741	0.638380	-3.115685
C	2.395025	-0.861644	2.331263
C	0.282868	-0.530279	-4.010351
C	3.310146	-1.726072	3.185981
C	-1.959345	2.343982	0.463333
H	-0.936756	-2.486143	-1.050311
H	0.247195	-2.651939	0.251868
H	-1.384936	-2.274300	1.925547
H	-2.563333	-2.616891	0.652348
H	-3.308872	-0.768072	2.550332
H	-3.103823	0.875006	2.016532
H	-4.534374	0.416276	-0.001311
H	-4.715028	-1.265224	0.514114
H	-5.386314	0.034748	1.493482
H	3.903534	0.613056	1.873818
H	3.770081	-0.648297	0.661847
H	-0.076937	1.564679	-3.687204
H	-1.031869	0.512394	-2.652917
H	1.691722	-1.503204	1.794962
H	1.797893	-0.204577	2.967056
H	4.004107	-1.118340	3.769288
H	2.732960	-2.330495	3.886530
H	3.901214	-2.408548	2.572910
H	-0.429637	-0.552086	-4.835943
H	1.282342	-0.437193	-4.435096
H	0.211591	-1.486865	-3.492598

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	2.069550
S1	C14	1.829841
P2	O3	1.587652
P2	O4	1.484200
P2	N5	1.696436
O3	C15	1.442385
N5	C9	1.464290
N5	C11	1.371055
N6	C10	1.454069
N6	C12	1.451159
N6	C11	1.331148
N7	C19	1.301405
N7	C11	1.301345
N8	C19	1.162546
C9	H20	1.090161
C9	C10	1.525532
C9	H21	1.086494
C10	H23	1.089247
C10	H22	1.092593
C12	C13	1.517176
C12	H25	1.087516
C12	H24	1.091356
C13	H28	1.090269
C13	H26	1.090095
C13	H27	1.090667
C14	H30	1.089492
C14	H29	1.092088
C14	C16	1.517374
C15	H31	1.088714
C15	C17	1.509356
C15	H32	1.091182
C16	C18	1.521586
C16	H33	1.092636
C16	H34	1.092033
C17	H39	1.089964
C17	H40	1.090048
C17	H38	1.090753
C18	H37	1.091325
C18	H36	1.090523
C18	H35	1.091406

Solvation input


CPCM Dielectric	-0.04587145Eh
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	-1541.04604179	Eh
Nuclear Repulsion	1930.86304331	Eh
Electronic Energy	-3471.90908510	Eh
One Electron Energy	-5951.43247359	Eh
Two Electron Energy	2479.52338849	Eh
Potential Energy	-3076.99699081	Eh
Kinetic Energy	1535.95094902	Eh
Virial Ratio	2.00331722
Dispersion correction	-0.021441237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.95153	5.06366	-0.88787
y	-17.47426	13.49586	-3.97841
z	6.99025	-6.21598	0.77427
μ [Debye]			10.54633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04604179	Eh
Final Single Point Energy	-1541.06748303
CPCM Dielectric	-0.04587145	Eh
Nuclear Repulsion	1930.86304331	Eh
Dispersion correction	-0.021441237	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License