Mecarbam_CONF212_gas

Title:	Mecarbam_CONF212_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382544
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_CONF212_gas
S	-1.249178	0.033019	-1.933447
S	-0.958566	-0.925650	1.300811
P	-2.154794	-0.268163	-0.061157
O	-2.981382	1.048575	0.272668
O	-3.399618	-1.185342	-0.471988
O	4.210876	0.274327	0.441121
O	0.223382	2.081764	-0.486876
O	3.098629	-0.683099	-1.241772
N	2.234926	1.135376	-0.117638
C	0.501959	-0.052538	-1.496394
C	0.953741	1.144996	-0.678503
C	-2.592909	1.979984	1.290636
C	-3.196496	-2.557616	-0.827026
C	2.567973	2.207679	0.819061
C	3.178414	0.154409	-0.382926
C	-3.408288	1.757217	2.542245
C	-3.621811	-3.465820	0.303276
C	5.287028	-0.654710	0.276553
C	6.323078	-0.338527	1.328128
H	1.036411	-0.096813	-2.445604
H	0.700343	-0.987287	-0.977851
H	-2.766522	2.969194	0.868745
H	-1.527882	1.894352	1.506245
H	-2.152514	-2.740374	-1.097388
H	-3.796045	-2.731261	-1.721059
H	1.772468	2.941269	0.796312
H	3.497820	2.694426	0.536044
H	2.662932	1.822970	1.832601
H	-4.476835	1.830253	2.341957
H	-3.152329	2.512382	3.286298
H	-3.199811	0.777852	2.972069
H	-3.518717	-4.507354	-0.002880
H	-4.663261	-3.296873	0.574989
H	-3.001981	-3.307641	1.184695
H	5.704047	-0.563336	-0.728639
H	4.913951	-1.674896	0.385455
H	6.710301	0.674035	1.219316
H	5.918586	-0.445876	2.334009
H	7.160872	-1.028126	1.229817

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	2.101504
S1	C10	1.806880
S2	P3	1.928265
P3	O4	1.590121
P3	O5	1.599871
O4	C12	1.433420
O5	C13	1.431938
O6	C15	1.326428
O6	C18	1.431187
O7	C11	1.203196
O8	C15	1.202249
N9	C15	1.386666
N9	C11	1.398605
N9	C14	1.462245
C10	C11	1.518927
C10	H20	1.090229
C10	H21	1.087198
C12	H23	1.090001
C12	H22	1.089344
C12	C16	1.510296
C13	H24	1.093798
C13	H25	1.090370
C13	C17	1.511063
C14	H27	1.087031
C14	H28	1.088247
C14	H26	1.082359
C16	H31	1.089664
C16	H29	1.089606
C16	H30	1.090598
C17	H32	1.090483
C17	H34	1.089086
C17	H33	1.089490
C18	C19	1.509696
C18	H36	1.091708
C18	H35	1.092092
C19	H39	1.089546
C19	H38	1.089465
C19	H37	1.089524

Total SCF energy

	Value	Units
Total Energy	-1961.97436611	Eh
Nuclear Repulsion	2089.60585673	Eh
Electronic Energy	-4051.58022284	Eh
One Electron Energy	-6857.08585912	Eh
Two Electron Energy	2805.50563628	Eh
Potential Energy	-3918.38484200	Eh
Kinetic Energy	1956.41047588	Eh
Virial Ratio	2.00284393
Dispersion correction	-0.018545050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.78739	-8.38043	1.40697
y	-2.89575	2.82126	-0.07449
z	13.01705	-12.55349	0.46356
μ [Debye]			3.77008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97436611	Eh
Final Single Point Energy	-1961.99291116
Nuclear Repulsion	2089.60585673	Eh
Dispersion correction	-0.018545050	Eh

Report data

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