Imicyafos_CONF624_water

Title:	Imicyafos_CONF624_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382954
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_CONF624_water
S	2.215126	1.090352	0.399572
P	1.258777	-0.239539	-0.864986
O	0.916978	0.767606	-2.047746
O	2.040112	-1.460724	-1.196226
N	-0.244273	-0.735780	-0.252383
N	-2.119308	-0.662757	0.914710
N	-0.970073	1.367621	0.317971
N	-2.304328	3.184673	1.303826
C	-0.585298	-2.143933	-0.028094
C	-2.032505	-2.035783	0.430296
C	-1.157882	0.079624	0.355287
C	-3.394190	-0.161531	1.401897
C	-4.374535	0.195487	0.299560
C	3.506980	0.051380	1.181016
C	-0.111067	0.506338	-3.030532
C	3.120783	-0.470239	2.552278
C	0.171151	-0.710396	-3.877068
C	1.936625	-1.418972	2.551121
C	-1.729947	2.270478	0.866675
H	-0.486503	-2.725204	-0.940518
H	0.052336	-2.577542	0.741767
H	-2.270776	-2.741131	1.223293
H	-2.731022	-2.190430	-0.395221
H	-3.808394	-0.947100	2.033140
H	-3.218759	0.686451	2.060431
H	-3.995856	0.990464	-0.343583
H	-4.607933	-0.666653	-0.325184
H	-5.306649	0.543228	0.744640
H	4.370781	0.712613	1.251960
H	3.776050	-0.753854	0.499169
H	-0.133815	1.405242	-3.643442
H	-1.077834	0.421829	-2.531459
H	2.927612	0.370113	3.222605
H	4.001417	-0.982822	2.949188
H	1.786271	-1.852522	3.539836
H	1.011213	-0.906753	2.282767
H	2.085901	-2.241537	1.849313
H	0.102407	-1.638713	-3.309782
H	-0.573076	-0.758592	-4.672466
H	1.154608	-0.655302	-4.343277

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	1.832759
S1	P2	2.069377
P2	O3	1.590625
P2	O4	1.487110
P2	N5	1.697262
O3	C15	1.446031
N5	C9	1.466117
N5	C11	1.367051
N6	C12	1.453927
N6	C10	1.458558
N6	C11	1.337320
N7	C11	1.302152
N7	C19	1.301397
N8	C19	1.164803
C9	C10	1.521915
C9	H20	1.086349
C9	H21	1.089624
C10	H22	1.087719
C10	H23	1.092392
C12	H25	1.087895
C12	C13	1.517790
C12	H24	1.089565
C13	H26	1.090422
C13	H28	1.089888
C13	H27	1.089984
C14	H29	1.090144
C14	C16	1.517101
C14	H30	1.088906
C15	H31	1.088212
C15	C17	1.508878
C15	H32	1.091263
C16	H33	1.092174
C16	C18	1.517342
C16	H34	1.093524
C17	H40	1.089759
C17	H38	1.090097
C17	H39	1.090346
C18	H37	1.091527
C18	H36	1.091224
C18	H35	1.090013

Solvation input


CPCM Dielectric	-0.05388166Eh
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	-1541.03405789	Eh
Nuclear Repulsion	1956.85478181	Eh
Electronic Energy	-3497.88883970	Eh
One Electron Energy	-6003.59097531	Eh
Two Electron Energy	2505.70213561	Eh
Potential Energy	-3076.98532274	Eh
Kinetic Energy	1535.95126485	Eh
Virial Ratio	2.00330922
Dispersion correction	-0.022666274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.64791	7.37412	-1.27379
y	-15.16747	11.17554	-3.99192
z	2.47240	-2.59051	-0.11811
μ [Debye]			10.65494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.03405789	Eh
Final Single Point Energy	-1541.05672416
CPCM Dielectric	-0.05388166	Eh
Nuclear Repulsion	1956.85478181	Eh
Dispersion correction	-0.022666274	Eh

Report data

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