Mecarbam_CONF799_gas

Title:	Mecarbam_CONF799_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382477
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Mecarbam_CONF799_gas
S	0.045291	-1.292426	0.485723
S	-3.015859	-0.234532	1.621056
P	-1.846331	-0.499920	0.118895
O	-1.471622	0.801916	-0.735558
O	-2.362308	-1.522441	-1.004892
O	3.502626	0.507927	-1.059088
O	0.480814	2.152958	1.820777
O	2.968926	-0.784070	0.682288
N	1.986155	1.275024	0.379922
C	0.562910	-0.200589	1.845485
C	1.010494	1.167958	1.374917
C	-2.416197	1.854626	-0.980195
C	-3.265326	-2.593945	-0.707984
C	2.130731	2.557057	-0.302303
C	2.831096	0.229125	0.049593
C	-1.687437	3.176319	-0.970500
C	-2.589778	-3.740987	0.008221
C	4.429288	-0.480771	-1.518492
C	5.031714	0.023125	-2.807113
H	1.347014	-0.733327	2.377622
H	-0.278357	-0.048426	2.521765
H	-3.195013	1.843336	-0.214022
H	-2.887686	1.668937	-1.947651
H	-3.648842	-2.911694	-1.677218
H	-4.102623	-2.212696	-0.119020
H	1.476800	3.275230	0.176721
H	1.854198	2.470632	-1.351238
H	3.152398	2.924323	-0.233935
H	-0.898085	3.203544	-1.721685
H	-1.248073	3.371772	0.006443
H	-2.388964	3.980154	-1.194552
H	-2.258489	-3.450984	1.005004
H	-1.728764	-4.109724	-0.548466
H	-3.296438	-4.563733	0.120318
H	3.910184	-1.428700	-1.671192
H	5.199021	-0.646198	-0.761532
H	4.270273	0.179302	-3.570570
H	5.571249	0.958375	-2.661533
H	5.738689	-0.713761	-3.187336

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	C10	1.819063
S1	P3	2.083474
S2	P3	1.922164
P3	O5	1.604581
P3	O4	1.601647
O4	C12	1.435363
O5	C13	1.432381
O6	C15	1.325842
O6	C18	1.430831
O7	C11	1.203984
O8	C15	1.202441
N9	C15	1.384539
N9	C11	1.397638
N9	C14	1.459432
C10	H20	1.087106
C10	C11	1.514822
C10	H21	1.090063
C12	C16	1.509324
C12	H23	1.092132
C12	H22	1.092567
C13	H25	1.092381
C13	H24	1.089708
C13	C17	1.511628
C14	H28	1.087824
C14	H27	1.088212
C14	H26	1.082988
C16	H30	1.088880
C16	H31	1.090179
C16	H29	1.089998
C17	H32	1.089693
C17	H34	1.090342
C17	H33	1.089593
C18	H36	1.092174
C18	C19	1.509097
C18	H35	1.091492
C19	H39	1.089672
C19	H37	1.089518
C19	H38	1.089488

Total SCF energy

	Value	Units
Total Energy	-1961.97404557	Eh
Nuclear Repulsion	2136.33871790	Eh
Electronic Energy	-4098.31276347	Eh
One Electron Energy	-6950.28675561	Eh
Two Electron Energy	2851.97399214	Eh
Potential Energy	-3918.39688187	Eh
Kinetic Energy	1956.42283630	Eh
Virial Ratio	2.00283743
Dispersion correction	-0.019908900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.73246	-6.85841	0.87405
y	3.44077	-3.49558	-0.05481
z	-14.39869	12.76019	-1.63850
μ [Debye]			4.72231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97404557	Eh
Final Single Point Energy	-1961.99395447
Nuclear Repulsion	2136.3387179	Eh
Dispersion correction	-0.019908900	Eh

Report data

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