Imicyafos_CONF4_water

Title:	Imicyafos_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382988
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_water
S	1.967408	0.789660	-0.016034
P	0.975554	-0.678933	-1.094417
O	0.581443	-0.000208	-2.471210
O	1.725553	-1.952905	-1.229010
N	-0.500788	-1.030944	-0.342948
N	-2.384235	-0.705455	0.762120
N	-1.321283	1.114606	-0.401693
N	-2.643265	3.108547	0.174943
C	-0.892742	-2.367386	0.111727
C	-1.945505	-2.037791	1.158881
C	-1.443173	-0.111724	0.022172
C	-3.420635	-0.033490	1.526719
C	-2.929186	0.557535	2.836430
C	2.719286	-0.247110	1.298913
C	0.834032	1.350127	-2.911525
C	1.749993	-0.779708	2.338874
C	2.156672	1.457571	-3.625349
C	0.903688	0.286745	3.010048
C	-2.067137	2.121528	-0.049058
H	-1.307900	-2.939007	-0.718714
H	-0.054336	-2.917151	0.529232
H	-1.526843	-2.016650	2.168448
H	-2.778815	-2.737066	1.142299
H	-3.890439	0.725638	0.904426
H	-4.191027	-0.779724	1.718706
H	-2.179451	1.333324	2.680679
H	-3.768591	1.007988	3.366216
H	-2.500577	-0.206404	3.485324
H	3.438372	0.432440	1.759842
H	3.288042	-1.047871	0.829649
H	0.773788	2.040793	-2.069339
H	0.008341	1.590207	-3.579240
H	2.358710	-1.290716	3.089827
H	1.114243	-1.551546	1.902191
H	0.279597	-0.149638	3.790048
H	1.529785	1.050798	3.474921
H	0.243335	0.789551	2.302669
H	2.280179	2.478496	-3.987846
H	2.995042	1.235176	-2.965084
H	2.202035	0.789788	-4.485306

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	1.835565
S1	P2	2.074476
P2	O4	1.484459
P2	O3	1.584787
P2	N5	1.693577
O3	C15	1.442596
N5	C11	1.366151
N5	C9	1.465072
N6	C11	1.336277
N6	C10	1.457746
N6	C12	1.452678
N7	C11	1.303228
N7	C19	1.301746
N8	C19	1.164606
C9	H21	1.086037
C9	H20	1.090293
C9	C10	1.521011
C10	H23	1.087964
C10	H22	1.093138
C12	H24	1.088228
C12	C13	1.518610
C12	H25	1.089600
C13	H26	1.090050
C13	H27	1.090038
C13	H28	1.090125
C14	C16	1.518127
C14	H30	1.088536
C14	H29	1.091480
C15	H31	1.090837
C15	C17	1.506806
C15	H32	1.088691
C16	C18	1.517903
C16	H33	1.093433
C16	H34	1.091148
C17	H38	1.090388
C17	H40	1.089733
C17	H39	1.090080
C18	H37	1.090534
C18	H36	1.091733
C18	H35	1.090101

Solvation input


CPCM Dielectric	-0.05105643Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1541.03221166	Eh
Nuclear Repulsion	1975.52202148	Eh
Electronic Energy	-3516.55423314	Eh
One Electron Energy	-6040.78132210	Eh
Two Electron Energy	2524.22708896	Eh
Potential Energy	-3076.98781587	Eh
Kinetic Energy	1535.95560421	Eh
Virial Ratio	2.00330518
Dispersion correction	-0.023976622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30765	1.12609	-0.18157
y	-1.95745	-0.53495	-2.49240
z	15.73470	-13.65866	2.07604
μ [Debye]			8.25790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03221166	Eh
Final Single Point Energy	-1541.05618828
CPCM Dielectric	-0.05105643	Eh
Nuclear Repulsion	1975.52202148	Eh
Dispersion correction	-0.023976622	Eh

Report data

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