Imicyafos_CONF4_gas

Title:	Imicyafos_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383112
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_CONF4_gas
S	1.989414	0.790744	-0.010775
P	1.007003	-0.729091	-1.035766
O	0.608415	-0.093282	-2.430606
O	1.720136	-2.018844	-1.081233
N	-0.474713	-1.013943	-0.241320
N	-2.438243	-0.680413	0.716510
N	-1.246705	1.145120	-0.318329
N	-2.667724	3.103182	0.177039
C	-0.941843	-2.349213	0.102932
C	-2.062410	-2.031977	1.086695
C	-1.426016	-0.078137	0.053523
C	-3.517371	-0.012077	1.418827
C	-3.119073	0.530714	2.783153
C	2.849812	-0.219945	1.247986
C	0.768528	1.263250	-2.871772
C	1.949539	-0.750557	2.352626
C	2.095342	1.462593	-3.566275
C	1.155786	0.319827	3.084498
C	-2.040221	2.149720	-0.025734
H	-1.315046	-2.867478	-0.783057
H	-0.148639	-2.951313	0.537985
H	-1.713043	-2.073721	2.124570
H	-2.908795	-2.711792	0.986096
H	-3.914147	0.787051	0.796557
H	-4.320034	-0.744697	1.521339
H	-2.364287	1.311149	2.695147
H	-3.986980	0.972235	3.271920
H	-2.733501	-0.251365	3.438108
H	3.596038	0.464644	1.656194
H	3.380104	-1.025651	0.743207
H	0.642620	1.954319	-2.036602
H	-0.062317	1.441397	-3.553946
H	2.592055	-1.282446	3.060502
H	1.276959	-1.506643	1.941875
H	0.566337	-0.115833	3.891707
H	1.814233	1.068721	3.527715
H	0.472631	0.843618	2.415272
H	2.154890	2.483820	-3.944583
H	2.931224	1.311963	-2.883560
H	2.209430	0.783258	-4.410283

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	1.829278
S1	P2	2.079816
P2	O4	1.474479
P2	O3	1.583889
P2	N5	1.705218
O3	C15	1.435424
N5	C11	1.366617
N5	C9	1.455907
N6	C11	1.351626
N6	C10	1.450866
N6	C12	1.450669
N7	C11	1.291040
N7	C19	1.313202
N8	C19	1.159296
C9	H21	1.086724
C9	H20	1.092179
C9	C10	1.524499
C10	H23	1.090246
C10	H22	1.095894
C12	H24	1.087776
C12	C13	1.521397
C12	H25	1.091562
C13	H26	1.089278
C13	H27	1.089540
C13	H28	1.090541
C14	C16	1.520615
C14	H30	1.088657
C14	H29	1.091856
C15	H31	1.091301
C15	C17	1.510797
C15	H32	1.089679
C16	C18	1.520330
C16	H33	1.093993
C16	H34	1.092129
C17	H40	1.089432
C17	H38	1.090673
C17	H39	1.089719
C18	H37	1.090377
C18	H36	1.091254
C18	H35	1.090338

Total SCF energy

	Value	Units
Total Energy	-1541.00762745	Eh
Nuclear Repulsion	1967.91551611	Eh
Electronic Energy	-3508.92314356	Eh
One Electron Energy	-6025.69712868	Eh
Two Electron Energy	2516.77398512	Eh
Potential Energy	-3077.01948939	Eh
Kinetic Energy	1536.01186194	Eh
Virial Ratio	2.00325243
Dispersion correction	-0.023100353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.64110	1.57825	-0.06285
y	-1.74057	0.13283	-1.60774
z	14.99175	-13.90747	1.08428
μ [Debye]			4.93164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.00762745	Eh
Final Single Point Energy	-1541.0307278
Nuclear Repulsion	1967.91551611	Eh
Dispersion correction	-0.023100353	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License