Imicyafos_CONF548_octanol

Title:	Imicyafos_CONF548_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383034
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_CONF548_octanol
S	1.570180	0.445337	1.501133
P	1.033711	-0.522333	-0.252812
O	1.123886	0.645801	-1.327849
O	1.784201	-1.765554	-0.560106
N	-0.616695	-0.910487	-0.136711
N	-2.722347	-0.704107	0.490143
N	-1.269532	1.216180	0.414177
N	-2.693888	3.130978	1.010793
C	-1.094270	-2.288948	-0.011991
C	-2.602986	-2.081134	0.031446
C	-1.586198	-0.038554	0.277625
C	-4.028348	-0.128398	0.754127
C	-4.738956	0.362491	-0.494572
C	3.111574	-0.445576	1.950982
C	0.725691	0.416763	-2.697823
C	4.378563	0.266020	1.512158
C	1.601659	1.252347	-3.593793
C	4.556680	0.386633	0.009195
C	-2.074174	2.186563	0.738968
H	-0.784669	-2.896033	-0.857678
H	-0.723530	-2.744002	0.908138
H	-3.095937	-2.760593	0.724621
H	-3.059930	-2.198894	-0.954585
H	-4.615125	-0.908702	1.239592
H	-3.930978	0.671330	1.486149
H	-5.729248	0.733151	-0.228442
H	-4.199182	1.178111	-0.975821
H	-4.869503	-0.437895	-1.223568
H	3.061509	-1.463121	1.565857
H	3.069790	-0.513731	3.038650
H	-0.323404	0.699471	-2.799160
H	0.818017	-0.641199	-2.954219
H	5.214268	-0.300066	1.934585
H	4.417598	1.255853	1.973228
H	5.522066	0.836023	-0.226333
H	4.518131	-0.587540	-0.480750
H	3.791346	1.020449	-0.440420
H	1.517505	2.313879	-3.359848
H	2.648486	0.958268	-3.513787
H	1.292054	1.113332	-4.629989

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	2.073766
S1	C14	1.836297
P2	O4	1.484339
P2	O3	1.590086
P2	N5	1.699407
O3	C15	1.444938
N5	C9	1.464168
N5	C11	1.368166
N6	C12	1.451471
N6	C10	1.456315
N6	C11	1.333776
N7	C11	1.301261
N7	C19	1.301761
N8	C19	1.161832
C9	C10	1.523580
C9	H20	1.086090
C9	H21	1.091403
C10	H22	1.088649
C10	H23	1.093125
C12	H25	1.088532
C12	C13	1.518284
C12	H24	1.090348
C13	H27	1.090042
C13	H26	1.090363
C13	H28	1.090457
C14	C16	1.517958
C14	H30	1.090602
C14	H29	1.089140
C15	C17	1.506082
C15	H32	1.092496
C15	H31	1.091235
C16	C18	1.518279
C16	H33	1.094212
C16	H34	1.092648
C17	H39	1.090289
C17	H38	1.090258
C17	H40	1.090359
C18	H35	1.090594
C18	H37	1.090694
C18	H36	1.091121

Solvation input


CPCM Dielectric	-0.04263146Eh
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	-1541.04648069	Eh
Nuclear Repulsion	1917.74192172	Eh
Electronic Energy	-3458.78840241	Eh
One Electron Energy	-5925.95832411	Eh
Two Electron Energy	2467.16992170	Eh
Potential Energy	-3077.00637498	Eh
Kinetic Energy	1535.95989429	Eh
Virial Ratio	2.00331167
Dispersion correction	-0.020521596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.66459	-3.46892	-0.80433
y	-4.69842	1.15142	-3.54700
z	-9.42891	8.57559	-0.85331
μ [Debye]			9.49568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04648069	Eh
Final Single Point Energy	-1541.06700228
CPCM Dielectric	-0.04263146	Eh
Nuclear Repulsion	1917.74192172	Eh
Dispersion correction	-0.020521596	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License