Mecarbam_CONF91_gas

Title:	Mecarbam_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382467
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_CONF91_gas
S	-1.450336	0.630352	-1.610492
S	-0.518940	0.821562	1.649762
P	-1.878920	0.263739	0.416613
O	-3.325357	0.950005	0.536759
O	-2.231042	-1.280443	0.558621
O	4.077077	-0.066036	0.208352
O	0.199221	-1.782847	-1.254356
O	3.017224	1.037113	-1.422770
N	2.129593	-0.876205	-0.515601
C	0.360143	0.574133	-1.536835
C	0.874805	-0.796519	-1.122737
C	-3.506001	2.265749	1.073762
C	-3.072809	-1.999977	-0.349115
C	2.446314	-2.081018	0.246160
C	3.075024	0.126087	-0.639028
C	-3.021094	3.360264	0.149607
C	-2.907823	-3.473658	-0.071824
C	5.132495	0.900398	0.190269
C	6.105753	0.534167	1.284569
H	0.700580	1.364808	-0.875087
H	0.702648	0.820437	-2.542598
H	-3.003791	2.331976	2.041506
H	-4.578855	2.350771	1.244300
H	-2.785032	-1.773090	-1.377988
H	-4.109759	-1.686447	-0.204069
H	2.620583	-1.836362	1.291420
H	3.324758	-2.581876	-0.156223
H	1.603983	-2.758836	0.182265
H	-3.291832	4.328916	0.571366
H	-3.473042	3.283429	-0.838594
H	-1.938133	3.339228	0.035474
H	-3.186507	-3.722001	0.951788
H	-1.878215	-3.784466	-0.241068
H	-3.550074	-4.043848	-0.743185
H	4.721117	1.898918	0.349466
H	5.618564	0.897722	-0.787823
H	5.631863	0.557559	2.265314
H	6.530644	-0.457294	1.131149
H	6.926301	1.251004	1.293220

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	P3	2.104102
S1	C10	1.812849
S2	P3	1.918689
P3	O5	1.590174
P3	O4	1.605483
O4	C12	1.432546
O5	C13	1.431882
O6	C15	1.326301
O6	C18	1.431163
O7	C11	1.202739
O8	C15	1.203146
N9	C15	1.383352
N9	C11	1.396230
N9	C14	1.460194
C10	H21	1.090658
C10	H20	1.085806
C10	C11	1.521526
C12	H22	1.092305
C12	H23	1.089646
C12	C16	1.512336
C13	H25	1.092980
C13	H24	1.092187
C13	C17	1.508591
C14	H28	1.083070
C14	H26	1.087564
C14	H27	1.088317
C16	H29	1.090627
C16	H31	1.089162
C16	H30	1.089358
C17	H32	1.089551
C17	H34	1.090105
C17	H33	1.088732
C18	C19	1.509586
C18	H36	1.092215
C18	H35	1.091612
C19	H37	1.089486
C19	H39	1.089600
C19	H38	1.089525

Total SCF energy

	Value	Units
Total Energy	-1961.97319896	Eh
Nuclear Repulsion	2114.58937449	Eh
Electronic Energy	-4076.56257345	Eh
One Electron Energy	-6907.13853050	Eh
Two Electron Energy	2830.57595705	Eh
Potential Energy	-3918.38287147	Eh
Kinetic Energy	1956.40967251	Eh
Virial Ratio	2.00284374
Dispersion correction	-0.019315217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.47225	-6.93092	0.54133
y	-1.42103	1.50933	0.08830
z	4.09782	-4.03333	0.06449
μ [Debye]			1.40374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97319896	Eh
Final Single Point Energy	-1961.99251417
Nuclear Repulsion	2114.58937449	Eh
Dispersion correction	-0.019315217	Eh

Report data

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