Mecarbam_CONF67_gas

Title:	Mecarbam_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382489
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_CONF67_gas
S	-1.256503	0.689432	-1.588263
S	-0.683822	0.861862	1.745397
P	-1.910142	0.317322	0.376254
O	-3.347430	1.032044	0.306711
O	-2.326672	-1.210189	0.495756
O	4.269803	-0.341680	0.285148
O	0.255087	-1.769100	-1.093755
O	3.201341	0.923957	-1.220802
N	2.231570	-0.970770	-0.357010
C	0.534641	0.580535	-1.355078
C	0.978861	-0.818483	-0.958152
C	-3.446957	2.461475	0.366382
C	-3.097633	-1.903257	-0.493076
C	2.494233	-2.216204	0.360572
C	3.237755	-0.029654	-0.487483
C	-3.839165	2.916398	1.752260
C	-2.953413	-3.384528	-0.247627
C	5.406292	0.528495	0.251185
C	5.214860	1.758225	1.110980
H	0.836973	1.325361	-0.622902
H	0.973552	0.866791	-2.310842
H	-4.200883	2.741853	-0.369866
H	-2.505038	2.925585	0.060268
H	-2.734312	-1.648987	-1.491267
H	-4.141219	-1.589617	-0.415895
H	2.778971	-2.009149	1.388939
H	3.283786	-2.791469	-0.120019
H	1.588598	-2.810153	0.362566
H	-4.779473	2.464781	2.066305
H	-3.967262	3.999502	1.758944
H	-3.069535	2.660923	2.479022
H	-1.915227	-3.693729	-0.354942
H	-3.549337	-3.932526	-0.977568
H	-3.302159	-3.661123	0.746770
H	5.638740	0.802971	-0.778795
H	6.223106	-0.083530	0.631261
H	4.431223	2.405272	0.721606
H	4.970256	1.489984	2.138351
H	6.141712	2.332274	1.128732

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	2.103577
S1	C10	1.809539
S2	P3	1.917013
P3	O5	1.587787
P3	O4	1.606692
O4	C12	1.434134
O5	C13	1.432659
O6	C18	1.431770
O6	C15	1.326440
O7	C11	1.202460
O8	C15	1.203518
N9	C15	1.383883
N9	C11	1.397799
N9	C14	1.461171
C10	H20	1.087314
C10	H21	1.089986
C10	C11	1.520570
C12	H22	1.090448
C12	H23	1.093762
C12	C16	1.510444
C13	H24	1.092264
C13	H25	1.092428
C13	C17	1.508379
C14	H26	1.086962
C14	H28	1.083030
C14	H27	1.088711
C16	H31	1.088936
C16	H30	1.090673
C16	H29	1.089386
C17	H32	1.088555
C17	H34	1.089474
C17	H33	1.090065
C18	C19	1.512656
C18	H35	1.090976
C18	H36	1.089136
C19	H39	1.090368
C19	H37	1.088287
C19	H38	1.089622

Total SCF energy

	Value	Units
Total Energy	-1961.97461330	Eh
Nuclear Repulsion	2104.82434534	Eh
Electronic Energy	-4066.79895863	Eh
One Electron Energy	-6887.58419104	Eh
Two Electron Energy	2820.78523241	Eh
Potential Energy	-3918.38475306	Eh
Kinetic Energy	1956.41013976	Eh
Virial Ratio	2.00284423
Dispersion correction	-0.019001049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.34929	-3.68478	0.66451
y	-0.00904	0.05224	0.04320
z	5.21114	-5.40153	-0.19039
μ [Debye]			1.76044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9746133	Eh
Final Single Point Energy	-1961.99361435
Nuclear Repulsion	2104.82434534	Eh
Dispersion correction	-0.019001049	Eh

Report data

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